(2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate

C33H35N8O3S- — CID 155749299

About (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate

(2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate (PubChem CID 155749299) has the molecular formula C33H35N8O3S- and a molecular weight of 623.76 g/mol. Its IUPAC name is (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate
• PubChem CID: 155749299
• Molecular Formula: C33H35N8O3S-
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.26
• IUPAC Name: (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate
• SMILES: NC(N)=NCCC[C@H](NC(=O)C(Cc1ccccc1)/N=C(\[O-])[C@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H36N8O3S/c34-23(18-21-19-38-24-12-5-4-11-22(21)24)30(43)40-27(17-20-9-2-1-3-10-20)31(44)39-26(14-8-16-37-33(35)36)29(42)32-41-25-13-6-7-15-28(25)45-32/h1-7,9-13,15,19,23,26-27,38H,8,14,16-18,34H2,(H,39,44)(H,40,43)(H4,35,36,37)/p-1/t23-,26+,27?/m1/s1
• InChIKey: BCRDPVPOIKNSHU-KSFIVCTKSA-M
• XLogP: 2.44
• TPSA: 200.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate?

The IUPAC name of (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate (CID 155749299) is (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate.

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

The canonical SMILES for (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate is NC(N)=NCCC[C@H](NC(=O)C(Cc1ccccc1)/N=C(\[O-])[C@H](N)Cc1c[nH]c2ccccc12)C(=O)c1nc2ccccc2s1.

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

The InChIKey is BCRDPVPOIKNSHU-KSFIVCTKSA-M. The full InChI is InChI=1S/C33H36N8O3S/c34-23(18-21-19-38-24-12-5-4-11-22(21)24)30(43)40-27(17-20-9-2-1-3-10-20)31(44)39-26(14-8-16-37-33(35)36)29(42)32-41-25-13-6-7-15-28(25)45-32/h1-7,9-13,15,19,23,26-27,38H,8,14,16-18,34H2,(H,39,44)(H,40,43)(H4,35,36,37)/p-1/t23-,26+,27?/m1/s1.

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

(2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate has a molecular weight of 623.76 g/mol, XLogP of 2.44, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanimidate is sourced from PubChem (CID 155749299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).