(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid

C37H53N5O9 — CID 23644928

About (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 23644928) has the molecular formula C37H53N5O9 and a molecular weight of 711.86 g/mol. Its IUPAC name is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 23644928
• Molecular Formula: C37H53N5O9
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.38
• IUPAC Name: (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C37H53N5O9/c1-22(2)21-51-37(50)41-30(25-10-6-4-7-11-25)35(47)42(3)28(19-24-16-17-24)33(45)39-27(18-23-14-15-23)32(44)34(46)38-20-29(43)40-31(36(48)49)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49)/t27?,28-,30-,31-/m0/s1
• InChIKey: NRBGWZQULLFDCQ-OOWXYQDFSA-N
• XLogP: 2.86
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	2.86
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)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 23644928) is (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid.

What is the SMILES notation for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The canonical SMILES for (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid is CC(C)COC(=O)N[C@H](C(=O)N(C)[C@@H](CC1CC1)C(=O)NC(CC1CC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)O)c1ccccc1)C1CCCCC1.

What is the InChIKey of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The InChIKey is NRBGWZQULLFDCQ-OOWXYQDFSA-N. The full InChI is InChI=1S/C37H53N5O9/c1-22(2)21-51-37(50)41-30(25-10-6-4-7-11-25)35(47)42(3)28(19-24-16-17-24)33(45)39-27(18-23-14-15-23)32(44)34(46)38-20-29(43)40-31(36(48)49)26-12-8-5-9-13-26/h5,8-9,12-13,22-25,27-28,30-31H,4,6-7,10-11,14-21H2,1-3H3,(H,38,46)(H,39,45)(H,40,43)(H,41,50)(H,48,49)/t27?,28-,30-,31-/m0/s1.

What are the key properties of (2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid?

(2S)-2-[[2-[[3-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 711.86 g/mol, XLogP of 2.86, 19 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)-2-[[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-methylamino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 23644928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).