methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate

C35H52N4O9S — CID 67542471

IUPACmethyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)CN(CC1CCCC1)C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C35H52N4O9S/c1-6-26-22-35(26,37-30(41)24-39(23-25-16-12-13-17-25)33(44)48-34(2,3)4)32(43)38-49(45,46)28-19-15-14-18-27(28)36-29(40)20-10-8-7-9-11-21-31(42)47-5/h6,14-15,18-19,25-26H,1,7-13,16-17,20-24H2,2-5H3,(H,36,40)(H,37,41)(H,38,43)/t26-,35+/m1/s1
InChIKeyJEEIYPSTSXZJCW-IJAHGLKVSA-N
MW704.89 g/mol
LogP4.82
Rot. Bonds18

About methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate

methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate (PubChem CID 67542471) has the molecular formula C35H52N4O9S and a molecular weight of 704.89 g/mol. Its IUPAC name is methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate.

Molecular Properties

Compound Namemethyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate
PubChem CID67542471
Molecular FormulaC35H52N4O9S
Molecular Weight704.89 g/mol
Exact Mass704.35
IUPAC Namemethyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate
SMILESC=C[C@@H]1C[C@@]1(NC(=O)CN(CC1CCCC1)C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C35H52N4O9S/c1-6-26-22-35(26,37-30(41)24-39(23-25-16-12-13-17-25)33(44)48-34(2,3)4)32(43)38-49(45,46)28-19-15-14-18-27(28)36-29(40)20-10-8-7-9-11-21-31(42)47-5/h6,14-15,18-19,25-26H,1,7-13,16-17,20-24H2,2-5H3,(H,36,40)(H,37,41)(H,38,43)/t26-,35+/m1/s1
InChIKeyJEEIYPSTSXZJCW-IJAHGLKVSA-N
XLogP4.82
TPSA177.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.89
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate with MolForge

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Related Compounds

methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
CID 160901717
methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
CID 67542130
tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 87439694
methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate
CID 159828817
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
CID 158419863
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-[(9-methoxy-9-oxononyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 162134961
tert-butyl (2S)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 158271653
methyl 12-[1-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate;methyl 12-[1-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]cyclopropyl]dodecanoate
CID 158549482
9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 59493621
2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetic acid
CID 59493539
trans-(1S,2S)-2-ethenyl-1-ethyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
CID 89298427
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690

Frequently Asked Questions

What is the IUPAC name of methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate?
The IUPAC name of methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate (CID 67542471) is methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate.
What is the SMILES notation for methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate?
The canonical SMILES for methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate is C=C[C@@H]1C[C@@]1(NC(=O)CN(CC1CCCC1)C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate?
The InChIKey is JEEIYPSTSXZJCW-IJAHGLKVSA-N. The full InChI is InChI=1S/C35H52N4O9S/c1-6-26-22-35(26,37-30(41)24-39(23-25-16-12-13-17-25)33(44)48-34(2,3)4)32(43)38-49(45,46)28-19-15-14-18-27(28)36-29(40)20-10-8-7-9-11-21-31(42)47-5/h6,14-15,18-19,25-26H,1,7-13,16-17,20-24H2,2-5H3,(H,36,40)(H,37,41)(H,38,43)/t26-,35+/m1/s1.
What are the key properties of methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate?
methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate has a molecular weight of 704.89 g/mol, XLogP of 4.82, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate is sourced from PubChem (CID 67542471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).