2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C38H55N5O9 — CID 58605342

IUPAC2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C38H55N5O9/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)/t26?,27?,28?,29-,31-,32?/m0/s1
InChIKeyKMGYLGOFRPGCFP-QOKIQQCASA-N
MW725.88 g/mol
LogP3.39
Rot. Bonds16

About 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 58605342) has the molecular formula C38H55N5O9 and a molecular weight of 725.88 g/mol. Its IUPAC name is 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID58605342
Molecular FormulaC38H55N5O9
Molecular Weight725.88 g/mol
Exact Mass725.40
IUPAC Name2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C38H55N5O9/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)/t26?,27?,28?,29-,31-,32?/m0/s1
InChIKeyKMGYLGOFRPGCFP-QOKIQQCASA-N
XLogP3.39
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.88
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 58605342) is 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1CC2CCCCC2N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is KMGYLGOFRPGCFP-QOKIQQCASA-N. The full InChI is InChI=1S/C38H55N5O9/c1-4-13-27(33(45)35(47)39-21-30(44)41-32(37(49)50)25-16-9-6-10-17-25)40-34(46)29-20-26-18-11-12-19-28(26)43(29)36(48)31(24-14-7-5-8-15-24)42-38(51)52-22-23(2)3/h6,9-10,16-17,23-24,26-29,31-32H,4-5,7-8,11-15,18-22H2,1-3H3,(H,39,47)(H,40,46)(H,41,44)(H,42,51)(H,49,50)/t26?,27?,28?,29-,31-,32?/m0/s1.
What are the key properties of 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 725.88 g/mol, XLogP of 3.39, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58605342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).