tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate

C39H47ClN4O10S — CID 88994374

IUPACtert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
SMILESCCC[C@@H](NC(=O)N1CC(=S)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C39H47ClN4O10S/c1-9-10-30(23-11-13-28(31(17-23)44(48)49)37(46)54-39(2,3)4)41-38(47)43-22-35(55)42(21-29-33(52-7)18-27(50-5)19-34(29)53-8)20-25(36(43)45)15-24-16-26(40)12-14-32(24)51-6/h11-14,16-19,25,30H,9-10,15,20-22H2,1-8H3,(H,41,47)/t25-,30+/m0/s1
InChIKeyZUCYVMQAXSYIJP-SETSBSEESA-N
MW799.34 g/mol
LogP7.32
Rot. Bonds14

About tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate

tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate (PubChem CID 88994374) has the molecular formula C39H47ClN4O10S and a molecular weight of 799.34 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
PubChem CID88994374
Molecular FormulaC39H47ClN4O10S
Molecular Weight799.34 g/mol
Exact Mass798.27
IUPAC Nametert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
SMILESCCC[C@@H](NC(=O)N1CC(=S)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C39H47ClN4O10S/c1-9-10-30(23-11-13-28(31(17-23)44(48)49)37(46)54-39(2,3)4)41-38(47)43-22-35(55)42(21-29-33(52-7)18-27(50-5)19-34(29)53-8)20-25(36(43)45)15-24-16-26(40)12-14-32(24)51-6/h11-14,16-19,25,30H,9-10,15,20-22H2,1-8H3,(H,41,47)/t25-,30+/m0/s1
InChIKeyZUCYVMQAXSYIJP-SETSBSEESA-N
XLogP7.32
TPSA159.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.34
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate with MolForge

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Related Compounds

tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(hydroxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 88994805
4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]-2-nitrobenzoic acid
CID 123818197
tert-butyl 2-amino-4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]propyl]benzoate
CID 66934849
tert-butyl 4-[(1R)-1-[[(6R)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 70815232
tert-butyl 4-[(1R)-1-[[(6S)-6-[(4,5-difluoro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate
CID 70815335
tert-butyl 2-amino-4-[(1R)-1-[[(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-(phenoxyamino)-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoate
CID 86672193
acetic acid;4-[1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-3-(ethoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]butyl]benzoic acid
CID 170438803
tert-butyl 4-[(1R)-1-[[(2S)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
CID 66935330
tert-butyl 4-[(1R)-1-[[(2R)-2-[(5-chloro-2-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]carbamoylamino]propyl]-2-nitrobenzoate
CID 66935478
(6R)-6-[(5-chloro-2-methoxyphenyl)methyl]-1-[(2,4,6-trimethoxyphenyl)methyl]azepane-2,5-dione
CID 70922310
5-[1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3,7-dioxo-1,4-diazepane-1-carbonyl]amino]propyl]-2-methoxybenzoic acid
CID 66935253
2-amino-4-[(1R)-1-[[6-[(5-chloro-2-methoxyphenyl)methyl]-3-(methoxyamino)-7-oxo-5,6-dihydro-2H-1,4-diazepine-1-carbonyl]amino]propyl]benzoic acid
CID 163713307

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate (CID 88994374) is tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate is CCC[C@@H](NC(=O)N1CC(=S)N(Cc2c(OC)cc(OC)cc2OC)C[C@H](Cc2cc(Cl)ccc2OC)C1=O)c1ccc(C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate?
The InChIKey is ZUCYVMQAXSYIJP-SETSBSEESA-N. The full InChI is InChI=1S/C39H47ClN4O10S/c1-9-10-30(23-11-13-28(31(17-23)44(48)49)37(46)54-39(2,3)4)41-38(47)43-22-35(55)42(21-29-33(52-7)18-27(50-5)19-34(29)53-8)20-25(36(43)45)15-24-16-26(40)12-14-32(24)51-6/h11-14,16-19,25,30H,9-10,15,20-22H2,1-8H3,(H,41,47)/t25-,30+/m0/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate?
tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate has a molecular weight of 799.34 g/mol, XLogP of 7.32, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[(6S)-6-[(5-chloro-2-methoxyphenyl)methyl]-7-oxo-3-sulfanylidene-4-[(2,4,6-trimethoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]amino]butyl]-2-nitrobenzoate is sourced from PubChem (CID 88994374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).