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

C40H53N5O9 — CID 58605756

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

(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 58605756) has the molecular formula C40H53N5O9 and a molecular weight of 747.89 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 58605756
• Molecular Formula: C40H53N5O9
• Molecular Weight: 747.89 g/mol
• Exact Mass: 747.38
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1
• InChI: InChI=1S/C40H53N5O9/c1-4-14-30(35(47)37(49)41-22-32(46)43-34(39(51)52)28-19-12-7-13-20-28)42-36(48)31-21-29(26-15-8-5-9-16-26)23-45(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
• InChIKey: UMSMXGQQXHJYDQ-FLJHIIEUSA-N
• XLogP: 3.61
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	747.89
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 58605756) is (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H](c2ccccc2)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is UMSMXGQQXHJYDQ-FLJHIIEUSA-N. The full InChI is InChI=1S/C40H53N5O9/c1-4-14-30(35(47)37(49)41-22-32(46)43-34(39(51)52)28-19-12-7-13-20-28)42-36(48)31-21-29(26-15-8-5-9-16-26)23-45(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 (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 747.89 g/mol, XLogP of 3.61, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58605756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).