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

C28H35Cl2N5O9S — CID 57064996

IUPACtert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(C)(=O)=O)C(=O)N12)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C28H35Cl2N5O9S/c1-28(2,3)44-22(37)13-18(24(38)26-31-14-20(43-26)23-15(29)7-5-8-16(23)30)32-25(39)19-9-6-12-34-21(36)11-10-17(27(40)35(19)34)33-45(4,41)42/h5,7-8,14,17-19,24,33,38H,6,9-13H2,1-4H3,(H,32,39)/t17-,18-,19-,24?/m0/s1
InChIKeyVALPAFABYOZGGN-PNJSRGJASA-N
MW688.59 g/mol
LogP2.34
Rot. Bonds9

About 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

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 (PubChem CID 57064996) has the molecular formula C28H35Cl2N5O9S and a molecular weight of 688.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID57064996
Molecular FormulaC28H35Cl2N5O9S
Molecular Weight688.59 g/mol
Exact Mass687.15
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(C)(=O)=O)C(=O)N12)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1
InChIInChI=1S/C28H35Cl2N5O9S/c1-28(2,3)44-22(37)13-18(24(38)26-31-14-20(43-26)23-15(29)7-5-8-16(23)30)32-25(39)19-9-6-12-34-21(36)11-10-17(27(40)35(19)34)33-45(4,41)42/h5,7-8,14,17-19,24,33,38H,6,9-13H2,1-4H3,(H,32,39)/t17-,18-,19-,24?/m0/s1
InChIKeyVALPAFABYOZGGN-PNJSRGJASA-N
XLogP2.34
TPSA188.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.59
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(4S,7S)-N-[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-hydroxybutan-2-yl]-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide;(3S)-4-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-3-[[(4S,7S)-7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid;(4S,7S)-N-[(2S)-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 157134321
[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 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
[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
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
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
[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-[[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-(2-phenoxybenzoyl)oxypentanoic acid
CID 57023657

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2C(=O)CC[C@H](NS(C)(=O)=O)C(=O)N12)C(O)c1ncc(-c2c(Cl)cccc2Cl)o1.
What is the InChIKey of 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?
The InChIKey is VALPAFABYOZGGN-PNJSRGJASA-N. The full InChI is InChI=1S/C28H35Cl2N5O9S/c1-28(2,3)44-22(37)13-18(24(38)26-31-14-20(43-26)23-15(29)7-5-8-16(23)30)32-25(39)19-9-6-12-34-21(36)11-10-17(27(40)35(19)34)33-45(4,41)42/h5,7-8,14,17-19,24,33,38H,6,9-13H2,1-4H3,(H,32,39)/t17-,18-,19-,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.59 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57064996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).