2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C40H53N5O9 — CID 58605438

IUPAC2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C40H53N5O9/c1-4-14-29(35(47)37(49)41-23-32(46)43-34(39(51)52)28-19-12-7-13-20-28)42-36(48)31-22-21-30(26-15-8-5-9-16-26)45(31)38(50)33(27-17-10-6-11-18-27)44-40(53)54-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27,29-31,33-34H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,46)(H,44,53)(H,51,52)/t29?,30-,31+,33+,34?/m1/s1
InChIKeyGCOGRRQZGYBJBG-MYMJYFEOSA-N
MW747.89 g/mol
LogP3.96
Rot. Bonds17

About 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 58605438) has the molecular formula C40H53N5O9 and a molecular weight of 747.89 g/mol. Its IUPAC name is 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
PubChem CID58605438
Molecular FormulaC40H53N5O9
Molecular Weight747.89 g/mol
Exact Mass747.38
IUPAC Name2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C40H53N5O9/c1-4-14-29(35(47)37(49)41-23-32(46)43-34(39(51)52)28-19-12-7-13-20-28)42-36(48)31-22-21-30(26-15-8-5-9-16-26)45(31)38(50)33(27-17-10-6-11-18-27)44-40(53)54-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27,29-31,33-34H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,46)(H,44,53)(H,51,52)/t29?,30-,31+,33+,34?/m1/s1
InChIKeyGCOGRRQZGYBJBG-MYMJYFEOSA-N
XLogP3.96
TPSA200.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.89
LogP ≤ 53.96
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,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-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,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 58605438) is 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1CC[C@H](c2ccccc2)N1C(=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,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
The InChIKey is GCOGRRQZGYBJBG-MYMJYFEOSA-N. The full InChI is InChI=1S/C40H53N5O9/c1-4-14-29(35(47)37(49)41-23-32(46)43-34(39(51)52)28-19-12-7-13-20-28)42-36(48)31-22-21-30(26-15-8-5-9-16-26)45(31)38(50)33(27-17-10-6-11-18-27)44-40(53)54-24-25(2)3/h5,7-9,12-13,15-16,19-20,25,27,29-31,33-34H,4,6,10-11,14,17-18,21-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,46)(H,44,53)(H,51,52)/t29?,30-,31+,33+,34?/m1/s1.
What are the key properties of 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?
2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 747.89 g/mol, XLogP of 3.96, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[[(2S,5R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-5-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58605438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).