(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid

C38H57N5O10 — CID 58604733

IUPAC(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C38H57N5O10/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50)/t26?,27-,28-,29-,30-/m0/s1
InChIKeyRTGKCACCUIAUNB-IBDZFHDISA-N
MW743.90 g/mol
LogP2.87
Rot. Bonds18

About (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid

(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid (PubChem CID 58604733) has the molecular formula C38H57N5O10 and a molecular weight of 743.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid
PubChem CID58604733
Molecular FormulaC38H57N5O10
Molecular Weight743.90 g/mol
Exact Mass743.41
IUPAC Name(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid
SMILESCCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C38H57N5O10/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50)/t26?,27-,28-,29-,30-/m0/s1
InChIKeyRTGKCACCUIAUNB-IBDZFHDISA-N
XLogP2.87
TPSA209.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.90
LogP ≤ 52.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid (CID 58604733) is (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1CC(C)(C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)N[C@@H](COC)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid?
The InChIKey is RTGKCACCUIAUNB-IBDZFHDISA-N. The full InChI is InChI=1S/C38H57N5O10/c1-7-14-26(31(44)34(47)40-27(21-52-6)32(45)41-30(36(49)50)25-17-12-9-13-18-25)39-33(46)28-19-38(4,5)22-43(28)35(48)29(24-15-10-8-11-16-24)42-37(51)53-20-23(2)3/h9,12-13,17-18,23-24,26-30H,7-8,10-11,14-16,19-22H2,1-6H3,(H,39,46)(H,40,47)(H,41,45)(H,42,51)(H,49,50)/t26?,27-,28-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid?
(2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid has a molecular weight of 743.90 g/mol, XLogP of 2.87, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[3-[[(2S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-dimethylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]-3-methoxypropanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58604733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).