ISDA: 4U5S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 3D0

IUPAC Name: N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CNCCCOCc1cccnc1)NCCc1ccccc1

InChI: InChI=1S/C19H25N3O2/c23-19(22-12-9-17-6-2-1-3-7-17)15-21-11-5-13-24-16-18-8-4-10-20-14-18/h1-4,6-8,10,14,21H,5,9,11-13,15-16H2,(H,22,23)

InChI Key: VOWACGZAQGDTGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H45 N7 O6

Molecular weight: 599.722

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 7

Rotatable Bonds: 24

Heavy Atoms: 43

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(2S)-2-[(N~2~-acetyl-D-lysyl)amino]-3-(pyridin-3-ylmethoxy)propyl]-L-allothreonyl-D-phenylalaninamide
OpenEye OEToolkits	1.9.2	(2R)-2-acetamido-6-azanyl-N-[(2S)-1-[[(2S,3S)-1-[[(2R)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-3-(pyridin-3-ylmethoxy)propan-2-yl]hexanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)C(NC(=O)C(NCC(NC(=O)C(NC(=O)C)CCCCN)COCc1cccnc1)C(O)C)Cc2ccccc2
InChI	InChI	1.03	InChI=1S/C30H45N7O6/c1-20(38)27(30(42)37-26(28(32)40)15-22-9-4-3-5-10-22)34-17-24(19-43-18-23-11-8-14-33-16-23)36-29(41)25(35-21(2)39)12-6-7-13-31/h3-5,8-11,14,16,20,24-27,34,38H,6-7,12-13,15,17-19,31H2,1-2H3,(H2,32,40)(H,35,39)(H,36,41)(H,37,42)/t20-,24-,25+,26+,27-/m0/s1
InChIKey	InChI	1.03	ONESZEKAUJQLFI-AMDJRULPSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](O)[C@H](NC[C@@H](COCc1cccnc1)NC(=O)[C@@H](CCCCN)NC(C)=O)C(=O)N[C@H](Cc2ccccc2)C(N)=O
SMILES	CACTVS	3.385	C[CH](O)[CH](NC[CH](COCc1cccnc1)NC(=O)[CH](CCCCN)NC(C)=O)C(=O)N[CH](Cc2ccccc2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[C@@H]([C@@H](C(=O)N[C@H](Cc1ccccc1)C(=O)N)NC[C@@H](COCc2cccnc2)NC(=O)[C@@H](CCCCN)NC(=O)C)O
SMILES	OpenEye OEToolkits	1.9.2	CC(C(C(=O)NC(Cc1ccccc1)C(=O)N)NCC(COCc2cccnc2)NC(=O)C(CCCCN)NC(=O)C)O

Chemical Database Mapping

Database	Reference ID
PubChem	91754955
ZINC	ZINC000230470987