2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

C44H53N5O9 — CID 58606203

About 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid

2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (PubChem CID 58606203) has the molecular formula C44H53N5O9 and a molecular weight of 795.93 g/mol. Its IUPAC name is 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• PubChem CID: 58606203
• Molecular Formula: C44H53N5O9
• Molecular Weight: 795.93 g/mol
• Exact Mass: 795.38
• IUPAC Name: 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)Cc1ccccc1)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C44H53N5O9/c1-2-15-34(40(52)42(54)45-26-37(51)48-39(44(56)57)32-22-13-6-14-23-32)46-41(53)35-25-33(58-28-30-18-9-4-10-19-30)27-49(35)43(55)38(31-20-11-5-12-21-31)47-36(50)24-29-16-7-3-8-17-29/h3-4,6-10,13-14,16-19,22-23,31,33-35,38-39H,2,5,11-12,15,20-21,24-28H2,1H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)(H,56,57)/t33-,34?,35+,38?,39?/m1/s1
• InChIKey: CBECBXPQOMHCJN-VKEWVOQISA-N
• XLogP: 3.39
• TPSA: 200.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.93
LogP ≤ 5	3.39
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 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

The IUPAC name of 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid (CID 58606203) is 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid.

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

The canonical SMILES for 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)C(NC(=O)Cc1ccccc1)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)O)c1ccccc1.

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

The InChIKey is CBECBXPQOMHCJN-VKEWVOQISA-N. The full InChI is InChI=1S/C44H53N5O9/c1-2-15-34(40(52)42(54)45-26-37(51)48-39(44(56)57)32-22-13-6-14-23-32)46-41(53)35-25-33(58-28-30-18-9-4-10-19-30)27-49(35)43(55)38(31-20-11-5-12-21-31)47-36(50)24-29-16-7-3-8-17-29/h3-4,6-10,13-14,16-19,22-23,31,33-35,38-39H,2,5,11-12,15,20-21,24-28H2,1H3,(H,45,54)(H,46,53)(H,47,50)(H,48,51)(H,56,57)/t33-,34?,35+,38?,39?/m1/s1.

What are the key properties of 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid?

2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid has a molecular weight of 795.93 g/mol, XLogP of 3.39, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[3-[[(2S,4R)-1-[2-cyclohexyl-2-[(2-phenylacetyl)amino]acetyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 58606203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).