(3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid

C29H40N6O7S — CID 170257478

About (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid

(3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid (PubChem CID 170257478) has the molecular formula C29H40N6O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid
• PubChem CID: 170257478
• Molecular Formula: C29H40N6O7S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.27
• IUPAC Name: (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](C/C(C)=C/C=C(\C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C29H40N6O7S/c1-16(8-9-17(2)36)12-23(34-27(40)20(30)10-11-43-3)28(41)35-24(14-25(37)38)29(42)33-22(26(31)39)13-18-15-32-21-7-5-4-6-19(18)21/h4-9,15,20,22-24,32,36H,10-14,30H2,1-3H3,(H2,31,39)(H,33,42)(H,34,40)(H,35,41)(H,37,38)/b16-8+,17-9+/t20-,22-,23-,24+/m0/s1
• InChIKey: PEDFNKZCIRGSSQ-ZGDSCEORSA-N
• XLogP: 1.00
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid (CID 170257478) is (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid is CSCC[C@H](N)C(=O)N[C@@H](C/C(C)=C/C=C(\C)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid?

The InChIKey is PEDFNKZCIRGSSQ-ZGDSCEORSA-N. The full InChI is InChI=1S/C29H40N6O7S/c1-16(8-9-17(2)36)12-23(34-27(40)20(30)10-11-43-3)28(41)35-24(14-25(37)38)29(42)33-22(26(31)39)13-18-15-32-21-7-5-4-6-19(18)21/h4-9,15,20,22-24,32,36H,10-14,30H2,1-3H3,(H2,31,39)(H,33,42)(H,34,40)(H,35,41)(H,37,38)/b16-8+,17-9+/t20-,22-,23-,24+/m0/s1.

What are the key properties of (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid?

(3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid has a molecular weight of 616.74 g/mol, XLogP of 1.00, 17 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S,4E,6E)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-7-hydroxy-4-methylocta-4,6-dienoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170257478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).