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

C37H55N5O10 — CID 58604991

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-hydroxypropanoyl]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](CO)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C37H55N5O10/c1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3/h8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50)/t25?,26-,27-,28-,29-/m0/s1
InChIKeyBOPBNBOPHWMYFS-ZBYITMBUSA-N
MW729.87 g/mol
LogP2.22
Rot. Bonds17

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-hydroxypropanoyl]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-hydroxypropanoyl]amino]-2-phenylacetic acid (PubChem CID 58604991) has the molecular formula C37H55N5O10 and a molecular weight of 729.87 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-hydroxypropanoyl]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-hydroxypropanoyl]amino]-2-phenylacetic acid
PubChem CID58604991
Molecular FormulaC37H55N5O10
Molecular Weight729.87 g/mol
Exact Mass729.39
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-hydroxypropanoyl]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](CO)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C37H55N5O10/c1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3/h8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50)/t25?,26-,27-,28-,29-/m0/s1
InChIKeyBOPBNBOPHWMYFS-ZBYITMBUSA-N
XLogP2.22
TPSA220.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.87
LogP ≤ 52.22
H-Bond Donors ≤ 56
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-hydroxypropanoyl]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-hydroxypropanoyl]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-hydroxypropanoyl]amino]-2-phenylacetic acid (CID 58604991) 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-hydroxypropanoyl]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-hydroxypropanoyl]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-hydroxypropanoyl]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](CO)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-hydroxypropanoyl]amino]-2-phenylacetic acid?
The InChIKey is BOPBNBOPHWMYFS-ZBYITMBUSA-N. The full InChI is InChI=1S/C37H55N5O10/c1-6-13-25(30(44)33(47)39-26(19-43)31(45)40-29(35(49)50)24-16-11-8-12-17-24)38-32(46)27-18-37(4,5)21-42(27)34(48)28(23-14-9-7-10-15-23)41-36(51)52-20-22(2)3/h8,11-12,16-17,22-23,25-29,43H,6-7,9-10,13-15,18-21H2,1-5H3,(H,38,46)(H,39,47)(H,40,45)(H,41,51)(H,49,50)/t25?,26-,27-,28-,29-/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-hydroxypropanoyl]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-hydroxypropanoyl]amino]-2-phenylacetic acid has a molecular weight of 729.87 g/mol, XLogP of 2.22, 17 rotatable bonds, 6 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-hydroxypropanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58604991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).