(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium

C30H31N6O6S+ — CID 10188963

IUPAC(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium
SMILESN#[N+]/C=C(\O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C(=O)N12
InChIInChI=1S/C30H30N6O6S/c31-32-19-27(37)25(17-20-7-2-1-3-8-20)33-29(39)26-11-6-16-35-28(38)15-14-24(30(40)36(26)35)34-43(41,42)23-13-12-21-9-4-5-10-22(21)18-23/h1-5,7-10,12-13,18-19,24-26,34H,6,11,14-17H2,(H-,33,37,39)/p+1/b27-19-/t24-,25-,26-/m0/s1
InChIKeyXRARCPBPIHYMJP-DCQZBATKSA-O
MW603.68 g/mol
LogP3.00
Rot. Bonds8

About (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium

(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium (PubChem CID 10188963) has the molecular formula C30H31N6O6S+ and a molecular weight of 603.68 g/mol. Its IUPAC name is (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium.

Molecular Properties

Compound Name(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium
PubChem CID10188963
Molecular FormulaC30H31N6O6S+
Molecular Weight603.68 g/mol
Exact Mass603.20
IUPAC Name(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium
SMILESN#[N+]/C=C(\O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C(=O)N12
InChIInChI=1S/C30H30N6O6S/c31-32-19-27(37)25(17-20-7-2-1-3-8-20)33-29(39)26-11-6-16-35-28(38)15-14-24(30(40)36(26)35)34-43(41,42)23-13-12-21-9-4-5-10-22(21)18-23/h1-5,7-10,12-13,18-19,24-26,34H,6,11,14-17H2,(H-,33,37,39)/p+1/b27-19-/t24-,25-,26-/m0/s1
InChIKeyXRARCPBPIHYMJP-DCQZBATKSA-O
XLogP3.00
TPSA164.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

Analyze (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(3S)-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-(2-phenoxybenzoyl)oxypentanoic acid
CID 57023657
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
(3S)-3-[[(4S,7S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 54333035
(3S)-3-[[(4S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-phenoxypentanoic acid
CID 59902629
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(2-quinolin-3-ylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59961042
5-(2,6-dichlorobenzoyl)oxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 22094390
(3S)-3-[[(4S,7R)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947850
3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-3-cyanopropanoic acid
CID 22954942
(4S,7S)-6,10-dioxo-N-[(2S)-1-oxobutan-2-yl]-7-[(2-oxo-2-phenylacetyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59120960
[(3S)-3-[[(4S)-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-2-oxo-4-phenylbutyl] 2-thiophen-3-ylacetate
CID 67550827
N-[1-[(3-cyanophenyl)methyl]-2-oxopiperidin-3-yl]naphthalene-2-sulfonamide
CID 54070623

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium?
The IUPAC name of (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium (CID 10188963) is (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium.
What is the SMILES notation for (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium?
The canonical SMILES for (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium is N#[N+]/C=C(\O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C(=O)N12.
What is the InChIKey of (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium?
The InChIKey is XRARCPBPIHYMJP-DCQZBATKSA-O. The full InChI is InChI=1S/C30H30N6O6S/c31-32-19-27(37)25(17-20-7-2-1-3-8-20)33-29(39)26-11-6-16-35-28(38)15-14-24(30(40)36(26)35)34-43(41,42)23-13-12-21-9-4-5-10-22(21)18-23/h1-5,7-10,12-13,18-19,24-26,34H,6,11,14-17H2,(H-,33,37,39)/p+1/b27-19-/t24-,25-,26-/m0/s1.
What are the key properties of (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium?
(Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium has a molecular weight of 603.68 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-2-hydroxy-3-[[(4S,7S)-7-(naphthalen-2-ylsulfonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-phenylbut-1-ene-1-diazonium is sourced from PubChem (CID 10188963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).