(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide

C24H45N5O6S — CID 118796813

About (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 118796813) has the molecular formula C24H45N5O6S and a molecular weight of 531.72 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 118796813
• Molecular Formula: C24H45N5O6S
• Molecular Weight: 531.72 g/mol
• Exact Mass: 531.31
• IUPAC Name: (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)CS)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C24H45N5O6S/c1-13(2)11-18(28-23(34)20(14(3)4)26-16(6)31)22(33)29-21(15(5)30)24(35)27-17(19(32)12-36)9-7-8-10-25/h13-15,17-18,20-21,30,36H,7-12,25H2,1-6H3,(H,26,31)(H,27,35)(H,28,34)(H,29,33)/t15-,17+,18+,20+,21+/m1/s1
• InChIKey: IBPIBPOWTCHIDV-SVZPGXKISA-N
• XLogP: -0.34
• TPSA: 179.72 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.72
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

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 (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide (CID 118796813) is (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide is CC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)CS)[C@@H](C)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is IBPIBPOWTCHIDV-SVZPGXKISA-N. The full InChI is InChI=1S/C24H45N5O6S/c1-13(2)11-18(28-23(34)20(14(3)4)26-16(6)31)22(33)29-21(15(5)30)24(35)27-17(19(32)12-36)9-7-8-10-25/h13-15,17-18,20-21,30,36H,7-12,25H2,1-6H3,(H,26,31)(H,27,35)(H,28,34)(H,29,33)/t15-,17+,18+,20+,21+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 531.72 g/mol, XLogP of -0.34, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-N-[(2S,3R)-1-[[(3S)-7-amino-2-oxo-1-sulfanylheptan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 118796813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).