(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

C22H26ClN5O6 — CID 59961024

IUPAC(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(N)c(Cl)c3)C(=O)N12
InChIInChI=1S/C22H26ClN5O6/c1-12(30)9-14(11-29)25-21(33)18-3-2-8-27-19(31)7-6-17(22(34)28(18)27)26-20(32)13-4-5-16(24)15(23)10-13/h4-5,10-11,14,17-18H,2-3,6-9,24H2,1H3,(H,25,33)(H,26,32)/t14-,17-,18-/m0/s1
InChIKeyAFMOHVZYHJPKOW-WBAXXEDZSA-N
MW491.93 g/mol
LogP0.21
Rot. Bonds7

About (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide

(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (PubChem CID 59961024) has the molecular formula C22H26ClN5O6 and a molecular weight of 491.93 g/mol. Its IUPAC name is (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
PubChem CID59961024
Molecular FormulaC22H26ClN5O6
Molecular Weight491.93 g/mol
Exact Mass491.16
IUPAC Name(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
SMILESCC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(N)c(Cl)c3)C(=O)N12
InChIInChI=1S/C22H26ClN5O6/c1-12(30)9-14(11-29)25-21(33)18-3-2-8-27-19(31)7-6-17(22(34)28(18)27)26-20(32)13-4-5-16(24)15(23)10-13/h4-5,10-11,14,17-18H,2-3,6-9,24H2,1H3,(H,25,33)(H,26,32)/t14-,17-,18-/m0/s1
InChIKeyAFMOHVZYHJPKOW-WBAXXEDZSA-N
XLogP0.21
TPSA158.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide with MolForge

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Related Compounds

N-(1,4-dioxopentan-2-yl)-7-[(4-methoxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 20670321
(4S,7S)-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-7-[(4-phenylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 59121052
(3S)-3-[[(4S,7S)-7-[(4-acetylbenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947490
(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
N'-(4-chlorophenyl)-N-[(4S,7S)-4-[[(2S)-1,4-dioxopentan-2-yl]carbamoyl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]oxamide
CID 59960916
3-[[7-(3H-indazole-5-carbonylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 58357213
ethyl (3S)-3-[[(4S,7S)-7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoate
CID 59947819
(3S)-3-[[(4S,7S)-7-[[4-(2-methylpropanoylamino)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947823
(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264
3-[[7-[(4-benzoyloxybenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 22954883
(3S)-3-[[(4S,7S)-7-[(4-acetamido-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[(3,4-diacetamidobenzoyl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-6,10-dioxo-7-[(4-sulfamoylbenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-(hydroxymethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(3S)-3-[[(4S,7S)-7-[[4-hydroxy-3-(morpholin-4-ylmethyl)benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 158758626
3-[[6,10-dioxo-7-[[4-[(2-phenylacetyl)amino]benzoyl]amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 18465762

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The IUPAC name of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide (CID 59961024) is (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide.
What is the SMILES notation for (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The canonical SMILES for (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is CC(=O)C[C@@H](C=O)NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NC(=O)c3ccc(N)c(Cl)c3)C(=O)N12.
What is the InChIKey of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
The InChIKey is AFMOHVZYHJPKOW-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H26ClN5O6/c1-12(30)9-14(11-29)25-21(33)18-3-2-8-27-19(31)7-6-17(22(34)28(18)27)26-20(32)13-4-5-16(24)15(23)10-13/h4-5,10-11,14,17-18H,2-3,6-9,24H2,1H3,(H,25,33)(H,26,32)/t14-,17-,18-/m0/s1.
What are the key properties of (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide?
(4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide has a molecular weight of 491.93 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-[(4-amino-3-chlorobenzoyl)amino]-N-[(2S)-1,4-dioxopentan-2-yl]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide is sourced from PubChem (CID 59961024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).