(4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide

C28H39N7O3S — CID 70227299

About (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide

(4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide (PubChem CID 70227299) has the molecular formula C28H39N7O3S and a molecular weight of 553.73 g/mol. Its IUPAC name is (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
• PubChem CID: 70227299
• Molecular Formula: C28H39N7O3S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.28
• IUPAC Name: (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
• SMILES: NC(N)=NCCC[C@@H](C(=O)c1nc2ccccc2s1)N1CCC[C@H]1C(=O)NC(=O)C1NCC[C@@H]2CCCC[C@H]12
• InChI: InChI=1S/C28H39N7O3S/c29-28(30)32-14-5-10-20(24(36)27-33-19-9-3-4-12-22(19)39-27)35-16-6-11-21(35)25(37)34-26(38)23-18-8-2-1-7-17(18)13-15-31-23/h3-4,9,12,17-18,20-21,23,31H,1-2,5-8,10-11,13-16H2,(H4,29,30,32)(H,34,37,38)/t17-,18-,20-,21-,23?/m0/s1
• InChIKey: HXIIFUZAFYIJJD-PIWQIDCWSA-N
• XLogP: 2.18
• TPSA: 155.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?

The IUPAC name of (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide (CID 70227299) is (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide.

What is the SMILES notation for (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?

The canonical SMILES for (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide is NC(N)=NCCC[C@@H](C(=O)c1nc2ccccc2s1)N1CCC[C@H]1C(=O)NC(=O)C1NCC[C@@H]2CCCC[C@H]12.

What is the InChIKey of (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?

The InChIKey is HXIIFUZAFYIJJD-PIWQIDCWSA-N. The full InChI is InChI=1S/C28H39N7O3S/c29-28(30)32-14-5-10-20(24(36)27-33-19-9-3-4-12-22(19)39-27)35-16-6-11-21(35)25(37)34-26(38)23-18-8-2-1-7-17(18)13-15-31-23/h3-4,9,12,17-18,20-21,23,31H,1-2,5-8,10-11,13-16H2,(H4,29,30,32)(H,34,37,38)/t17-,18-,20-,21-,23?/m0/s1.

What are the key properties of (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?

(4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 2.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-N-[(2S)-1-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 70227299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).