(2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid

C42H52N4O5 — CID 122469853

About (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid

(2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid (PubChem CID 122469853) has the molecular formula C42H52N4O5 and a molecular weight of 692.90 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid
• PubChem CID: 122469853
• Molecular Formula: C42H52N4O5
• Molecular Weight: 692.90 g/mol
• Exact Mass: 692.39
• IUPAC Name: (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid
• SMILES: CCCCCCCOc1ccc(-c2ccc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CCN)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C42H52N4O5/c1-5-6-7-8-9-26-51-35-21-16-30(17-22-35)33-18-23-36(44-28-33)31-12-10-29(11-13-31)27-38(40(48)45-37(24-25-43)41(49)50)46-39(47)32-14-19-34(20-15-32)42(2,3)4/h10-23,28,37-38H,5-9,24-27,43H2,1-4H3,(H,45,48)(H,46,47)(H,49,50)/t37-,38-/m0/s1
• InChIKey: NNIOXHIMQAIFAS-UWXQCODUSA-N
• XLogP: 7.32
• TPSA: 143.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.90
LogP ≤ 5	7.32
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 (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid (CID 122469853) is (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid is CCCCCCCOc1ccc(-c2ccc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@@H](CCN)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid?

The InChIKey is NNIOXHIMQAIFAS-UWXQCODUSA-N. The full InChI is InChI=1S/C42H52N4O5/c1-5-6-7-8-9-26-51-35-21-16-30(17-22-35)33-18-23-36(44-28-33)31-12-10-29(11-13-31)27-38(40(48)45-37(24-25-43)41(49)50)46-39(47)32-14-19-34(20-15-32)42(2,3)4/h10-23,28,37-38H,5-9,24-27,43H2,1-4H3,(H,45,48)(H,46,47)(H,49,50)/t37-,38-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid?

(2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid has a molecular weight of 692.90 g/mol, XLogP of 7.32, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-2-pyridinyl]phenyl]propanoyl]amino]butanoic acid is sourced from PubChem (CID 122469853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).