(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C40H43N3O7 — CID 171639994

About (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 171639994) has the molecular formula C40H43N3O7 and a molecular weight of 677.80 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• PubChem CID: 171639994
• Molecular Formula: C40H43N3O7
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.31
• IUPAC Name: (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
• InChI: InChI=1S/C40H43N3O7/c1-40(2,3)50-38(47)41-23-11-18-34(37(45)46)42-36(44)35(24-26-19-21-28(22-20-26)27-12-5-4-6-13-27)43-39(48)49-25-33-31-16-9-7-14-29(31)30-15-8-10-17-32(30)33/h4-10,12-17,19-22,33-35H,11,18,23-25H2,1-3H3,(H,41,47)(H,42,44)(H,43,48)(H,45,46)/t34-,35-/m1/s1
• InChIKey: WRCJAJANQBVYBX-VSJLXWSYSA-N
• XLogP: 6.68
• TPSA: 143.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The IUPAC name of (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 171639994) is (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CC(C)(C)OC(=O)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.

What is the InChIKey of (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

The InChIKey is WRCJAJANQBVYBX-VSJLXWSYSA-N. The full InChI is InChI=1S/C40H43N3O7/c1-40(2,3)50-38(47)41-23-11-18-34(37(45)46)42-36(44)35(24-26-19-21-28(22-20-26)27-12-5-4-6-13-27)43-39(48)49-25-33-31-16-9-7-14-29(31)30-15-8-10-17-32(30)33/h4-10,12-17,19-22,33-35H,11,18,23-25H2,1-3H3,(H,41,47)(H,42,44)(H,43,48)(H,45,46)/t34-,35-/m1/s1.

What are the key properties of (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?

(2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 677.80 g/mol, XLogP of 6.68, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 171639994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).