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

C34H36N6O5S3 — CID 10233800

IUPAC(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESO=C(NCCc1cccs1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)CSc3nc4ccccc4s3)N2C1=O
InChIInChI=1S/C34H36N6O5S3/c41-28(21-47-34-38-24-11-4-5-13-29(24)48-34)26(20-22-8-2-1-3-9-22)36-31(43)27-12-6-18-39-30(42)15-14-25(32(44)40(27)39)37-33(45)35-17-16-23-10-7-19-46-23/h1-5,7-11,13,19,25-27H,6,12,14-18,20-21H2,(H,36,43)(H2,35,37,45)/t25-,26-,27-/m0/s1
InChIKeySSKCQKWAULOQDV-QKDODKLFSA-N
MW704.90 g/mol
LogP4.19
Rot. Bonds12

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

(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 10233800) has the molecular formula C34H36N6O5S3 and a molecular weight of 704.90 g/mol. Its IUPAC name is (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID10233800
Molecular FormulaC34H36N6O5S3
Molecular Weight704.90 g/mol
Exact Mass704.19
IUPAC Name(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESO=C(NCCc1cccs1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)CSc3nc4ccccc4s3)N2C1=O
InChIInChI=1S/C34H36N6O5S3/c41-28(21-47-34-38-24-11-4-5-13-29(24)48-34)26(20-22-8-2-1-3-9-22)36-31(43)27-12-6-18-39-30(42)15-14-25(32(44)40(27)39)37-33(45)35-17-16-23-10-7-19-46-23/h1-5,7-11,13,19,25-27H,6,12,14-18,20-21H2,(H,36,43)(H2,35,37,45)/t25-,26-,27-/m0/s1
InChIKeySSKCQKWAULOQDV-QKDODKLFSA-N
XLogP4.19
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.90
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 10233800) is (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is O=C(NCCc1cccs1)N[C@H]1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)CSc3nc4ccccc4s3)N2C1=O.
What is the InChIKey of (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is SSKCQKWAULOQDV-QKDODKLFSA-N. The full InChI is InChI=1S/C34H36N6O5S3/c41-28(21-47-34-38-24-11-4-5-13-29(24)48-34)26(20-22-8-2-1-3-9-22)36-31(43)27-12-6-18-39-30(42)15-14-25(32(44)40(27)39)37-33(45)35-17-16-23-10-7-19-46-23/h1-5,7-11,13,19,25-27H,6,12,14-18,20-21H2,(H,36,43)(H2,35,37,45)/t25-,26-,27-/m0/s1.
What are the key properties of (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 704.90 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 10233800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).