(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid

C31H42N4O7S — CID 57041163

About (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid

(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid (PubChem CID 57041163) has the molecular formula C31H42N4O7S and a molecular weight of 614.77 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid
• PubChem CID: 57041163
• Molecular Formula: C31H42N4O7S
• Molecular Weight: 614.77 g/mol
• Exact Mass: 614.28
• IUPAC Name: (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid
• SMILES: CSC[C@@H](NC(C)=O)C(=O)C(CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1cccc2ccccc12)C(C)C
• InChI: InChI=1S/C31H42N4O7S/c1-18(2)28(35-30(41)23(16-32)29(40)25(17-43-4)33-19(3)36)31(42)34-24(15-27(38)39)26(37)14-8-12-21-11-7-10-20-9-5-6-13-22(20)21/h5-7,9-11,13,18,23-25,28H,8,12,14-17,32H2,1-4H3,(H,33,36)(H,34,42)(H,35,41)(H,38,39)/t23?,24-,25+,28-/m0/s1
• InChIKey: ONWNOLLNSUQLRD-ILAPFZNCSA-N
• XLogP: 1.84
• TPSA: 184.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.77
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid (CID 57041163) is (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid is CSC[C@@H](NC(C)=O)C(=O)C(CN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1cccc2ccccc12)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid?

The InChIKey is ONWNOLLNSUQLRD-ILAPFZNCSA-N. The full InChI is InChI=1S/C31H42N4O7S/c1-18(2)28(35-30(41)23(16-32)29(40)25(17-43-4)33-19(3)36)31(42)34-24(15-27(38)39)26(37)14-8-12-21-11-7-10-20-9-5-6-13-22(20)21/h5-7,9-11,13,18,23-25,28H,8,12,14-17,32H2,1-4H3,(H,33,36)(H,34,42)(H,35,41)(H,38,39)/t23?,24-,25+,28-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid?

(3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid has a molecular weight of 614.77 g/mol, XLogP of 1.84, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(4S)-4-acetamido-2-(aminomethyl)-5-methylsulfanyl-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-7-naphthalen-1-yl-4-oxoheptanoic acid is sourced from PubChem (CID 57041163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).