(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C38H57N9O6 — CID 3010529

IUPAC(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C38H57N9O6/c1-7-14-28(34(49)37(52)39-24(6)25-15-9-8-10-16-25)40-36(51)33-27-18-13-17-26(27)21-47(33)38(53)32(23(4)5)42-35(50)31(22(2)3)41-30(48)20-12-11-19-29-43-45-46-44-29/h8-10,15-16,22-24,26-28,31-33H,7,11-14,17-21H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t24-,26?,27?,28?,31-,32-,33-/m0/s1
InChIKeyWRKKDKVSSULHSU-VMJLQIJZSA-N
MW735.93 g/mol
LogP2.55
Rot. Bonds19

About (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 3010529) has the molecular formula C38H57N9O6 and a molecular weight of 735.93 g/mol. Its IUPAC name is (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID3010529
Molecular FormulaC38H57N9O6
Molecular Weight735.93 g/mol
Exact Mass735.44
IUPAC Name(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIInChI=1S/C38H57N9O6/c1-7-14-28(34(49)37(52)39-24(6)25-15-9-8-10-16-25)40-36(51)33-27-18-13-17-26(27)21-47(33)38(53)32(23(4)5)42-35(50)31(22(2)3)41-30(48)20-12-11-19-29-43-45-46-44-29/h8-10,15-16,22-24,26-28,31-33H,7,11-14,17-21H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t24-,26?,27?,28?,31-,32-,33-/m0/s1
InChIKeyWRKKDKVSSULHSU-VMJLQIJZSA-N
XLogP2.55
TPSA208.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.93
LogP ≤ 52.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 3010529) is (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCc1nn[nH]n1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1.
What is the InChIKey of (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is WRKKDKVSSULHSU-VMJLQIJZSA-N. The full InChI is InChI=1S/C38H57N9O6/c1-7-14-28(34(49)37(52)39-24(6)25-15-9-8-10-16-25)40-36(51)33-27-18-13-17-26(27)21-47(33)38(53)32(23(4)5)42-35(50)31(22(2)3)41-30(48)20-12-11-19-29-43-45-46-44-29/h8-10,15-16,22-24,26-28,31-33H,7,11-14,17-21H2,1-6H3,(H,39,52)(H,40,51)(H,41,48)(H,42,50)(H,43,44,45,46)/t24-,26?,27?,28?,31-,32-,33-/m0/s1.
What are the key properties of (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 735.93 g/mol, XLogP of 2.55, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1,2-dioxo-1-[[(1S)-1-phenylethyl]amino]hexan-3-yl]-2-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(2H-tetrazol-5-yl)pentanoylamino]butanoyl]amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 3010529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).