(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide

C26H37N7O3S — CID 11272496

About (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide (PubChem CID 11272496) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• PubChem CID: 11272496
• Molecular Formula: C26H37N7O3S
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.27
• IUPAC Name: (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide
• SMILES: CNC1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CCCCC1
• InChI: InChI=1S/C26H37N7O3S/c1-29-26(13-5-2-6-14-26)24(36)33-16-8-11-19(33)22(35)31-18(10-7-15-30-25(27)28)21(34)23-32-17-9-3-4-12-20(17)37-23/h3-4,9,12,18-19,29H,2,5-8,10-11,13-16H2,1H3,(H,31,35)(H4,27,28,30)/t18-,19-/m0/s1
• InChIKey: PGNYFNNGKFDODI-OALUTQOASA-N
• XLogP: 1.93
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
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 (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide (CID 11272496) is (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide is CNC1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nc3ccccc3s2)CCCCC1.

What is the InChIKey of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

The InChIKey is PGNYFNNGKFDODI-OALUTQOASA-N. The full InChI is InChI=1S/C26H37N7O3S/c1-29-26(13-5-2-6-14-26)24(36)33-16-8-11-19(33)22(35)31-18(10-7-15-30-25(27)28)21(34)23-32-17-9-3-4-12-20(17)37-23/h3-4,9,12,18-19,29H,2,5-8,10-11,13-16H2,1H3,(H,31,35)(H4,27,28,30)/t18-,19-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide has a molecular weight of 527.70 g/mol, XLogP of 1.93, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[1-(methylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11272496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).