Structural Complex
Chemical ID: A1DA8
IUPAC Name: N-(trifluoroacetyl)-D-phenylalanyl-3-cyclopropyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccccc1)N[C@@H](CC1CC1)C(=O)NCC[C@@H]1CCNC1=O
InChI: InChI=1S/C21H29N3O3/c25-19(9-8-15-4-2-1-3-5-15)24-18(14-16-6-7-16)21(27)23-13-11-17-10-12-22-20(17)26/h1-5,16-18H,6-14H2,(H,22,26)(H,23,27)(H,24,25)/t17-,18-/m0/s1
InChI Key: GKLLHCYTTSRCFI-ROUUACIJSA-N
Physiochemical Descriptor:
Formula: C24 H30 F3 N5 O4
Molecular weight: 509.521
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 5
Rotatable Bonds: 12
Heavy Atoms: 36
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-(trifluoroacetyl)-D-phenylalanyl-3-cyclopropyl-N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
OpenEye OEToolkits 3.1.0.0 (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-3-cyclopropyl-1-oxidanylidene-propan-2-yl]-3-phenyl-2-[2,2,2-tris(fluoranyl)ethanoylamino]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 FC(F)(F)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)C=N
InChI InChI 1.06 InChI=1S/C24H30F3N5O4/c25-24(26,27)23(36)32-19(10-14-4-2-1-3-5-14)22(35)31-18(11-15-6-7-15)21(34)30-17(13-28)12-16-8-9-29-20(16)33/h1-5,13,15-19,28H,6-12H2,(H,29,33)(H,30,34)(H,31,35)(H,32,36)/b28-13-/t16-,17-,18-,19+/m0/s1
InChIKey InChI 1.06 SOTCWAUHFDNUSU-UMKFLYQKSA-N
SMILES_CANONICAL CACTVS 3.385 FC(F)(F)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N
SMILES CACTVS 3.385 FC(F)(F)C(=O)N[CH](Cc1ccccc1)C(=O)N[CH](CC2CC2)C(=O)N[CH](C[CH]3CCNC3=O)C=N
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](Cc3ccccc3)NC(=O)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CC(C(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)C=N)NC(=O)C(F)(F)F
Feedback Form
Name
Email
Institute
Feedback