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

C28H41N7O3S — CID 23646582

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

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide (PubChem CID 23646582) has the molecular formula C28H41N7O3S and a molecular weight of 555.75 g/mol. Its IUPAC name is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 23646582
• Molecular Formula: C28H41N7O3S
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.30
• IUPAC Name: (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
• InChIKey: KFARXBFPTSEBNG-PDQYLBCOSA-N
• XLogP: 2.57
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	2.57
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-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide (CID 23646582) is (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide is CN[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1.

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

The InChIKey is KFARXBFPTSEBNG-PDQYLBCOSA-N. The full InChI is InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1.

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

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide has a molecular weight of 555.75 g/mol, XLogP of 2.57, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2R)-3-cyclohexyl-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 23646582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).