(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

C43H56N4O9S — CID 170131542

About (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid

(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (PubChem CID 170131542) has the molecular formula C43H56N4O9S and a molecular weight of 805.01 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
• PubChem CID: 170131542
• Molecular Formula: C43H56N4O9S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.38
• IUPAC Name: (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid
• SMILES: Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCC(C)(C)S)c4ccccc34)cc2)c1
• InChI: InChI=1S/C43H56N4O9S/c1-31-16-18-45-39(27-31)44-17-6-9-40(48)46-29-41(49)47-37(28-42(50)51)33-12-10-32(11-13-33)34-14-15-38(36-8-5-4-7-35(34)36)56-26-25-54-22-21-52-19-20-53-23-24-55-30-43(2,3)57/h4-5,7-8,10-16,18,27,37,57H,6,9,17,19-26,28-30H2,1-3H3,(H,44,45)(H,46,48)(H,47,49)(H,50,51)/t37-/m0/s1
• InChIKey: KAKCVAPRDHNBLM-QNGWXLTQSA-N
• XLogP: 6.00
• TPSA: 166.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The IUPAC name of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid (CID 170131542) is (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The canonical SMILES for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is Cc1ccnc(NCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)c2ccc(-c3ccc(OCCOCCOCCOCCOCC(C)(C)S)c4ccccc34)cc2)c1.

What is the InChIKey of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

The InChIKey is KAKCVAPRDHNBLM-QNGWXLTQSA-N. The full InChI is InChI=1S/C43H56N4O9S/c1-31-16-18-45-39(27-31)44-17-6-9-40(48)46-29-41(49)47-37(28-42(50)51)33-12-10-32(11-13-33)34-14-15-38(36-8-5-4-7-35(34)36)56-26-25-54-22-21-52-19-20-53-23-24-55-30-43(2,3)57/h4-5,7-8,10-16,18,27,37,57H,6,9,17,19-26,28-30H2,1-3H3,(H,44,45)(H,46,48)(H,47,49)(H,50,51)/t37-/m0/s1.

What are the key properties of (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid?

(3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid has a molecular weight of 805.01 g/mol, XLogP of 6.00, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[4-[(4-methyl-2-pyridinyl)amino]butanoylamino]acetyl]amino]-3-[4-[4-[2-[2-[2-[2-(2-methyl-2-sulfanylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 170131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).