(3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide

C29H37N7O3S — CID 5287742

About (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide

(3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide (PubChem CID 5287742) has the molecular formula C29H37N7O3S and a molecular weight of 563.73 g/mol. Its IUPAC name is (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide
• PubChem CID: 5287742
• Molecular Formula: C29H37N7O3S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.27
• IUPAC Name: (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide
• SMILES: NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1
• InChI: InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,24+,29+/m1/s1
• InChIKey: DKILHAQNHIMEGI-ICSWELKVSA-N
• XLogP: 1.96
• TPSA: 172.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	5
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 (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide?

The IUPAC name of (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide (CID 5287742) is (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide.

What is the SMILES notation for (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide?

The canonical SMILES for (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N21)[C@H](O)c1nc2ccccc2s1.

What is the InChIKey of (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide?

The InChIKey is DKILHAQNHIMEGI-ICSWELKVSA-N. The full InChI is InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,24+,29+/m1/s1.

What are the key properties of (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide?

(3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide has a molecular weight of 563.73 g/mol, XLogP of 1.96, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,8aR)-6-amino-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-benzyl-5-oxo-1,2,3,7,8,8a-hexahydroindolizine-3-carboxamide is sourced from PubChem (CID 5287742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).