tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate

C24H35ClN4O9S2 — CID 70035092

IUPACtert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)COc1sccc1Cl
InChIInChI=1S/C24H35ClN4O9S2/c1-24(2,3)38-20(32)12-16(18(30)13-37-23-14(25)9-11-39-23)26-21(33)17-6-5-10-28-19(31)8-7-15(22(34)29(17)28)27-40(4,35)36/h9,11,15-18,27,30H,5-8,10,12-13H2,1-4H3,(H,26,33)
InChIKeyGMTRHAAEZVKDMH-UHFFFAOYSA-N
MW623.15 g/mol
LogP0.80
Rot. Bonds10

About tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate

tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate (PubChem CID 70035092) has the molecular formula C24H35ClN4O9S2 and a molecular weight of 623.15 g/mol. Its IUPAC name is tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate
PubChem CID70035092
Molecular FormulaC24H35ClN4O9S2
Molecular Weight623.15 g/mol
Exact Mass622.15
IUPAC Nametert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate
SMILESCC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)COc1sccc1Cl
InChIInChI=1S/C24H35ClN4O9S2/c1-24(2,3)38-20(32)12-16(18(30)13-37-23-14(25)9-11-39-23)26-21(33)17-6-5-10-28-19(31)8-7-15(22(34)29(17)28)27-40(4,35)36/h9,11,15-18,27,30H,5-8,10,12-13H2,1-4H3,(H,26,33)
InChIKeyGMTRHAAEZVKDMH-UHFFFAOYSA-N
XLogP0.80
TPSA171.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.15
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 3-chlorothiophene-2-carboxylate
CID 56637144
tert-butyl (3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-4-hydroxy-3-[[(4S,7S)-7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]butanoate
CID 57064996
tert-butyl 5-bromo-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoate
CID 18465779
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
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
[3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 5-methyl-3-phenyl-2H-1,2-oxazole-3-carboxylate
CID 67022183
[3-[(7-acetamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 18465727
tert-butyl 3-[(7-benzamido-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl)amino]-5-[(2-chlorophenyl)methylsulfanyl]-4-oxopentanoate
CID 18465693
(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
[(3S)-3-[[(4S,7S)-7-[[4-[(2-methylimidazol-1-yl)methyl]benzoyl]amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-2,5-dioxopentyl] 2,6-dichlorobenzoate
CID 10533353
(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-(1-phenyltetrazol-5-yl)sulfanylpentanoic acid
CID 66756853
N-[(4S,7S)-4-acetyl-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]benzamide;(3S)-3-amino-5-fluoro-4-oxopentanoic acid;tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate;tert-butyl (3S)-3-amino-5-fluoro-4-oxopentanoate
CID 158258758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate?
The IUPAC name of tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate (CID 70035092) is tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate.
What is the SMILES notation for tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate?
The canonical SMILES for tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate is CC(C)(C)OC(=O)CC(NC(=O)C1CCCN2C(=O)CCC(NS(C)(=O)=O)C(=O)N12)C(O)COc1sccc1Cl.
What is the InChIKey of tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate?
The InChIKey is GMTRHAAEZVKDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN4O9S2/c1-24(2,3)38-20(32)12-16(18(30)13-37-23-14(25)9-11-39-23)26-21(33)17-6-5-10-28-19(31)8-7-15(22(34)29(17)28)27-40(4,35)36/h9,11,15-18,27,30H,5-8,10,12-13H2,1-4H3,(H,26,33).
What are the key properties of tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate?
tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate has a molecular weight of 623.15 g/mol, XLogP of 0.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-chlorothiophen-2-yl)oxy-4-hydroxy-3-[[7-(methanesulfonamido)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]pentanoate is sourced from PubChem (CID 70035092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).