methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate

C35H44ClN3O9 — CID 158512984

IUPACmethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(CC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C35H44ClN3O9/c1-21-11-9-14-26(36)29(21)31(43)39-27(32(44)46-8)16-15-25(40)20-37-30(42)23-13-10-12-22(17-23)18-24(19-28(41)47-34(2,3)4)38-33(45)48-35(5,6)7/h9-14,17,27H,15-16,18-20H2,1-8H3,(H,37,42)(H,39,43)/t27-/m0/s1
InChIKeyIZKCMALPZJAGAQ-MHZLTWQESA-N
MW686.20 g/mol
LogP5.35
Rot. Bonds13

About methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate

methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate (PubChem CID 158512984) has the molecular formula C35H44ClN3O9 and a molecular weight of 686.20 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
PubChem CID158512984
Molecular FormulaC35H44ClN3O9
Molecular Weight686.20 g/mol
Exact Mass685.28
IUPAC Namemethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(CC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C35H44ClN3O9/c1-21-11-9-14-26(36)29(21)31(43)39-27(32(44)46-8)16-15-25(40)20-37-30(42)23-13-10-12-22(17-23)18-24(19-28(41)47-34(2,3)4)38-33(45)48-35(5,6)7/h9-14,17,27H,15-16,18-20H2,1-8H3,(H,37,42)(H,39,43)/t27-/m0/s1
InChIKeyIZKCMALPZJAGAQ-MHZLTWQESA-N
XLogP5.35
TPSA166.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.20
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate with MolForge

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Related Compounds

cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158941441
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[(4-methyl-2-pyridinyl)methyl]benzoyl]amino]-5-oxohexanoate
CID 159130708
methyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxo-6-[[3-(2,3,4,5-tetrahydropyridin-6-ylmethyl)benzoyl]amino]hexanoate
CID 157121603
ethyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 158525493
2-chloro-6-methylbenzamide;ethane;methyl 3-[[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]acetyl]amino]propanoate
CID 156753682
tert-butyl (2S)-2-[[2-[[3-(aminomethyl)benzoyl]amino]acetyl]amino]-6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 156688558
methyl (2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723029
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
CID 139970116
methyl (2S)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131723025
methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The IUPAC name of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate (CID 158512984) is methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate is COC(=O)[C@H](CCC(=O)CNC(=O)c1cccc(CC(CC(=O)OC(C)(C)C)=NC(=O)OC(C)(C)C)c1)NC(=O)c1c(C)cccc1Cl.
What is the InChIKey of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
The InChIKey is IZKCMALPZJAGAQ-MHZLTWQESA-N. The full InChI is InChI=1S/C35H44ClN3O9/c1-21-11-9-14-26(36)29(21)31(43)39-27(32(44)46-8)16-15-25(40)20-37-30(42)23-13-10-12-22(17-23)18-24(19-28(41)47-34(2,3)4)38-33(45)48-35(5,6)7/h9-14,17,27H,15-16,18-20H2,1-8H3,(H,37,42)(H,39,43)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate?
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate has a molecular weight of 686.20 g/mol, XLogP of 5.35, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 158512984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).