[(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

C39H39N5O8S — CID 67550827

IUPAC[(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
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)COC(=O)Cc3ccsc3)N2C1=O
InChIInChI=1S/C39H39N5O8S/c45-34(24-51-36(47)23-27-19-21-53-25-27)32(22-26-8-3-1-4-9-26)41-37(48)33-12-7-20-43-35(46)18-17-31(38(49)44(33)43)42-39(50)40-28-13-15-30(16-14-28)52-29-10-5-2-6-11-29/h1-6,8-11,13-16,19,21,25,31-33H,7,12,17-18,20,22-24H2,(H,41,48)(H2,40,42,50)/t31?,32-,33-/m0/s1
InChIKeyLEIRGGABIMEJRM-FIWLBZHQSA-N
MW737.84 g/mol
LogP4.64
Rot. Bonds13

About [(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

[(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 (PubChem CID 67550827) has the molecular formula C39H39N5O8S and a molecular weight of 737.84 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67550827
Molecular FormulaC39H39N5O8S
Molecular Weight737.84 g/mol
Exact Mass737.25
IUPAC Name[(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
SMILESO=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)COC(=O)Cc3ccsc3)N2C1=O
InChIInChI=1S/C39H39N5O8S/c45-34(24-51-36(47)23-27-19-21-53-25-27)32(22-26-8-3-1-4-9-26)41-37(48)33-12-7-20-43-35(46)18-17-31(38(49)44(33)43)42-39(50)40-28-13-15-30(16-14-28)52-29-10-5-2-6-11-29/h1-6,8-11,13-16,19,21,25,31-33H,7,12,17-18,20,22-24H2,(H,41,48)(H2,40,42,50)/t31?,32-,33-/m0/s1
InChIKeyLEIRGGABIMEJRM-FIWLBZHQSA-N
XLogP4.64
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.84
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

(4S,7S)-N-[(2S)-4-diazo-3-oxobutan-2-yl]-6,10-dioxo-7-[(4-phenoxyphenyl)carbamoylamino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 90718730
(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-[(4-phenoxybenzoyl)amino]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxobutanoic acid
CID 59947264
(4S,7S)-N-[(2S)-4-(1,3-benzothiazol-2-ylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-6,10-dioxo-7-(2-thiophen-2-ylethylcarbamoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxamide
CID 10233800
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
(3S)-3-[[(4S,7S)-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 59947892
(3S)-5-(2,6-dichlorobenzoyl)oxy-3-[[(4S)-6,10-dioxo-7-(3-phenylpropanoylamino)-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxopentanoic acid
CID 58357182
(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-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid
CID 59947869
3-[[7-(methylamino)-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carbonyl]amino]-4-oxo-5-pyridin-3-yloxypentanoic acid
CID 22954994
(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,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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(Nc1ccc(Oc2ccccc2)cc1)NC1CCC(=O)N2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)COC(=O)Cc3ccsc3)N2C1=O.
What is the InChIKey of [(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?
The InChIKey is LEIRGGABIMEJRM-FIWLBZHQSA-N. The full InChI is InChI=1S/C39H39N5O8S/c45-34(24-51-36(47)23-27-19-21-53-25-27)32(22-26-8-3-1-4-9-26)41-37(48)33-12-7-20-43-35(46)18-17-31(38(49)44(33)43)42-39(50)40-28-13-15-30(16-14-28)52-29-10-5-2-6-11-29/h1-6,8-11,13-16,19,21,25,31-33H,7,12,17-18,20,22-24H2,(H,41,48)(H2,40,42,50)/t31?,32-,33-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 737.84 g/mol, XLogP of 4.64, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67550827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).