ISDA: 9ZJ1

A1C2Q
BR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C2Q

IUPAC Name: N~2~-[({(2R,4S)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNC(=O)OC[C@H]1CO[PH](=O)N1Cc1ccccc1)NCC[C@@H]1CCNC1=O

InChI: InChI=1S/C19H27N4O6P/c24-17(20-8-6-15-7-9-21-18(15)25)10-22-19(26)28-12-16-13-29-30(27)23(16)11-14-4-2-1-3-5-14/h1-5,15-16,30H,6-13H2,(H,20,24)(H,21,25)(H,22,26)/t15-,16+/m1/s1

InChI Key: CGDPQXLGOJWLGI-CVEARBPZSA-N

Physiochemical Descriptor:

Formula: C27 H43 N4 O8 P

Molecular weight: 582.626

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 19

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N~2~-[({(2R,4S)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits	3.1.0.0	[(2~{R},4~{S})-2-oxidanylidene-3-(phenylmethyl)-2-propan-2-yloxy-1,3,2$l^{5}-oxazaphospholidin-4-yl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P1(OC(C)C)OCC(COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)N1Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C27H43N4O8P/c1-18(2)12-24(26(34)29-22(15-32)13-21-10-11-28-25(21)33)30-27(35)37-16-23-17-38-40(36,39-19(3)4)31(23)14-20-8-6-5-7-9-20/h5-9,18-19,21-24,32H,10-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-,40+/m0/s1
InChIKey	InChI	1.06	NMCHSAOZXBEIDS-BTRHZLBISA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](NC(=O)OC[C@H]1CO[P@@](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OC[CH]1CO[P](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC[C@H]2CO[P@](=O)(N2Cc3ccccc3)OC(C)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCC2COP(=O)(N2Cc3ccccc3)OC(C)C

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