(4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C34H32F3N5O6S3 — CID 67551232

About (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 67551232) has the molecular formula C34H32F3N5O6S3 and a molecular weight of 759.85 g/mol. Its IUPAC name is (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• PubChem CID: 67551232
• Molecular Formula: C34H32F3N5O6S3
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.15
• IUPAC Name: (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
• SMILES: O=C(CSc1nc2ccccc2s1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN2C(=O)CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C(=O)N12
• InChI: InChI=1S/C34H32F3N5O6S3/c35-34(36,37)22-12-14-23(15-13-22)51(47,48)40-25-16-17-30(44)41-18-6-10-27(42(41)32(25)46)31(45)38-26(19-21-7-2-1-3-8-21)28(43)20-49-33-39-24-9-4-5-11-29(24)50-33/h1-5,7-9,11-15,25-27,40H,6,10,16-20H2,(H,38,45)/t25?,26-,27-/m0/s1
• InChIKey: UQJMCBYOYNCLQQ-DCYPJBMNSA-N
• XLogP: 4.58
• TPSA: 145.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The IUPAC name of (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 67551232) is (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

What is the SMILES notation for (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The canonical SMILES for (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is O=C(CSc1nc2ccccc2s1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN2C(=O)CCC(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)C(=O)N12.

What is the InChIKey of (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

The InChIKey is UQJMCBYOYNCLQQ-DCYPJBMNSA-N. The full InChI is InChI=1S/C34H32F3N5O6S3/c35-34(36,37)22-12-14-23(15-13-22)51(47,48)40-25-16-17-30(44)41-18-6-10-27(42(41)32(25)46)31(45)38-26(19-21-7-2-1-3-8-21)28(43)20-49-33-39-24-9-4-5-11-29(24)50-33/h1-5,7-9,11-15,25-27,40H,6,10,16-20H2,(H,38,45)/t25?,26-,27-/m0/s1.

What are the key properties of (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?

(4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 759.85 g/mol, XLogP of 4.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-[[4-(trifluoromethyl)phenyl]sulfonylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 67551232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).