(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

C21H24Cl2N6O9S — CID 59121022

IUPAC(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
SMILESCS(=O)(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(O)O)C(=O)c3nc4cc(Cl)cc(Cl)c4o3)N2C1=O
InChIInChI=1S/C21H24Cl2N6O9S/c1-39(36,37)26-27-6-4-15(30)28-5-2-3-14(29(28)21(27)35)19(34)24-12(9-16(31)32)17(33)20-25-13-8-10(22)7-11(23)18(13)38-20/h7-8,12,14,16,26,31-32H,2-6,9H2,1H3,(H,24,34)/t12-,14-/m0/s1
InChIKeyAIMZAUMPCDBZJD-JSGCOSHPSA-N
MW607.43 g/mol
LogP0.00
Rot. Bonds8

About (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide

(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (PubChem CID 59121022) has the molecular formula C21H24Cl2N6O9S and a molecular weight of 607.43 g/mol. Its IUPAC name is (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.

Molecular Properties

Compound Name(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
PubChem CID59121022
Molecular FormulaC21H24Cl2N6O9S
Molecular Weight607.43 g/mol
Exact Mass606.07
IUPAC Name(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
SMILESCS(=O)(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(O)O)C(=O)c3nc4cc(Cl)cc(Cl)c4o3)N2C1=O
InChIInChI=1S/C21H24Cl2N6O9S/c1-39(36,37)26-27-6-4-15(30)28-5-2-3-14(29(28)21(27)35)19(34)24-12(9-16(31)32)17(33)20-25-13-8-10(22)7-11(23)18(13)38-20/h7-8,12,14,16,26,31-32H,2-6,9H2,1H3,(H,24,34)/t12-,14-/m0/s1
InChIKeyAIMZAUMPCDBZJD-JSGCOSHPSA-N
XLogP0.00
TPSA202.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.43
LogP ≤ 50.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide with MolForge

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Related Compounds

(10S)-2-benzamido-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 59947710
tert-butyl 4-(5,7-dichloro-1,3-benzoxazol-2-yl)-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
CID 18465745
(3S)-3-[[(10S)-2-(benzenesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947637
N-[1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 22955205
(3S)-3-[[(10S)-2-[(3,4-dichlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947558
(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 54036533
3-[(2-benzamido-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl)amino]-4-oxo-5-pyrimidin-2-ylsulfanylpentanoic acid
CID 22954937
(10S)-2-benzamido-N-[(2S)-1-[(2,6-dichlorophenyl)methoxyimino]-4,4-dihydroxybutan-2-yl]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide
CID 90794720
3-[[2-[(2,6-dichlorobenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 22954801
(3S)-3-[[(10S)-2-[(3-chloro-2-methylbenzoyl)amino]-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carbonyl]amino]-4-oxobutanoic acid
CID 59947803
(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-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;(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-(4-methoxy-1,3-benzoxazol-2-yl)-4-oxobutanoic acid;(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-(7-methyl-1,3-benzoxazol-2-yl)-4-oxobutanoic acid
CID 90954417
(3S)-4-(5,7-dichloro-1,3-benzoxazol-2-yl)-3-(2-ethylhexanoylamino)-4-oxobutanoic acid
CID 70993485

Frequently Asked Questions

What is the IUPAC name of (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The IUPAC name of (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide (CID 59121022) is (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide.
What is the SMILES notation for (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The canonical SMILES for (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is CS(=O)(=O)NN1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](CC(O)O)C(=O)c3nc4cc(Cl)cc(Cl)c4o3)N2C1=O.
What is the InChIKey of (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
The InChIKey is AIMZAUMPCDBZJD-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H24Cl2N6O9S/c1-39(36,37)26-27-6-4-15(30)28-5-2-3-14(29(28)21(27)35)19(34)24-12(9-16(31)32)17(33)20-25-13-8-10(22)7-11(23)18(13)38-20/h7-8,12,14,16,26,31-32H,2-6,9H2,1H3,(H,24,34)/t12-,14-/m0/s1.
What are the key properties of (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide?
(10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide has a molecular weight of 607.43 g/mol, XLogP of 0.00, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-N-[(2S)-1-(5,7-dichloro-1,3-benzoxazol-2-yl)-4,4-dihydroxy-1-oxobutan-2-yl]-2-(methanesulfonamido)-1,5-dioxo-3,4,7,8,9,10-hexahydropyridazino[1,2-a][1,2,4]triazepine-10-carboxamide is sourced from PubChem (CID 59121022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).