(3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide

C35H49N7O6 — CID 11125209

About (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide

(3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide (PubChem CID 11125209) has the molecular formula C35H49N7O6 and a molecular weight of 663.82 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide
• PubChem CID: 11125209
• Molecular Formula: C35H49N7O6
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.37
• IUPAC Name: (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide
• SMILES: CC(=O)N[C@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(N)=O)[C@H](C)O)Cc1ccccc1
• InChI: InChI=1S/C35H49N7O6/c1-22(43)30(20-32(37)45)41-33(46)18-26(12-8-9-15-36)40-35(48)31(17-25-21-38-29-14-7-6-13-28(25)29)42-34(47)19-27(39-23(2)44)16-24-10-4-3-5-11-24/h3-7,10-11,13-14,21-22,26-27,30-31,38,43H,8-9,12,15-20,36H2,1-2H3,(H2,37,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)/t22-,26-,27-,30+,31-/m0/s1
• InChIKey: KHDCYTMXCLFRCQ-COJZPGRWSA-N
• XLogP: 1.08
• TPSA: 221.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide?

The IUPAC name of (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide (CID 11125209) is (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide is CC(=O)N[C@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)CC(=O)N[C@H](CC(N)=O)[C@H](C)O)Cc1ccccc1.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide?

The InChIKey is KHDCYTMXCLFRCQ-COJZPGRWSA-N. The full InChI is InChI=1S/C35H49N7O6/c1-22(43)30(20-32(37)45)41-33(46)18-26(12-8-9-15-36)40-35(48)31(17-25-21-38-29-14-7-6-13-28(25)29)42-34(47)19-27(39-23(2)44)16-24-10-4-3-5-11-24/h3-7,10-11,13-14,21-22,26-27,30-31,38,43H,8-9,12,15-20,36H2,1-2H3,(H2,37,45)(H,39,44)(H,40,48)(H,41,46)(H,42,47)/t22-,26-,27-,30+,31-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide?

(3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide has a molecular weight of 663.82 g/mol, XLogP of 1.08, 20 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(3S)-3-acetamido-4-phenylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7-amino-N-[(3R,4S)-1-amino-4-hydroxy-1-oxopentan-3-yl]heptanamide is sourced from PubChem (CID 11125209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).