2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide

C35H38N8O4S — CID 155450091

About 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide

2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide (PubChem CID 155450091) has the molecular formula C35H38N8O4S and a molecular weight of 666.81 g/mol. Its IUPAC name is 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
• PubChem CID: 155450091
• Molecular Formula: C35H38N8O4S
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.27
• IUPAC Name: 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C35H38N8O4S/c1-21(44)40-29(19-23-20-39-25-13-6-5-12-24(23)25)33(47)42-28(18-22-10-3-2-4-11-22)32(46)41-27(15-9-17-38-35(36)37)31(45)34-43-26-14-7-8-16-30(26)48-34/h2-8,10-14,16,20,27-29,39H,9,15,17-19H2,1H3,(H,40,44)(H,41,46)(H,42,47)(H4,36,37,38)/t27-,28?,29+/m0/s1
• InChIKey: GQPZGFPDQGUEBC-ATQGWHGASA-N
• XLogP: 2.97
• TPSA: 197.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The IUPAC name of 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide (CID 155450091) is 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The canonical SMILES for 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide is CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

What is the InChIKey of 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

The InChIKey is GQPZGFPDQGUEBC-ATQGWHGASA-N. The full InChI is InChI=1S/C35H38N8O4S/c1-21(44)40-29(19-23-20-39-25-13-6-5-12-24(23)25)33(47)42-28(18-22-10-3-2-4-11-22)32(46)41-27(15-9-17-38-35(36)37)31(45)34-43-26-14-7-8-16-30(26)48-34/h2-8,10-14,16,20,27-29,39H,9,15,17-19H2,1H3,(H,40,44)(H,41,46)(H,42,47)(H4,36,37,38)/t27-,28?,29+/m0/s1.

What are the key properties of 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide?

2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide has a molecular weight of 666.81 g/mol, XLogP of 2.97, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 155450091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).