(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid

C32H47N5O9S — CID 59493379

IUPAC(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C32H47N5O9S/c1-2-21-19-32(21,36-28(39)26-18-22(38)20-34-26)30(42)37-47(44,45)27-16-10-9-14-24(27)33-17-11-5-3-4-6-15-25(29(40)41)35-31(43)46-23-12-7-8-13-23/h2,9-10,14,16,21-23,25-26,33-34,38H,1,3-8,11-13,15,17-20H2,(H,35,43)(H,36,39)(H,37,42)(H,40,41)/t21-,22-,25+,26+,32-/m1/s1
InChIKeyQVFJCTVYEQLMIY-WAKXTCDHSA-N
MW677.82 g/mol
LogP2.15
Rot. Bonds18

About (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid

(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid (PubChem CID 59493379) has the molecular formula C32H47N5O9S and a molecular weight of 677.82 g/mol. Its IUPAC name is (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
PubChem CID59493379
Molecular FormulaC32H47N5O9S
Molecular Weight677.82 g/mol
Exact Mass677.31
IUPAC Name(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O
InChIInChI=1S/C32H47N5O9S/c1-2-21-19-32(21,36-28(39)26-18-22(38)20-34-26)30(42)37-47(44,45)27-16-10-9-14-24(27)33-17-11-5-3-4-6-15-25(29(40)41)35-31(43)46-23-12-7-8-13-23/h2,9-10,14,16,21-23,25-26,33-34,38H,1,3-8,11-13,15,17-20H2,(H,35,43)(H,36,39)(H,37,42)(H,40,41)/t21-,22-,25+,26+,32-/m1/s1
InChIKeyQVFJCTVYEQLMIY-WAKXTCDHSA-N
XLogP2.15
TPSA212.26 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.82
LogP ≤ 52.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-9-[2-[[1-[[(2S,4R)-4-[(5-chloro-2-pyridinyl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)nonanoic acid
CID 67543425
tert-butyl (2S)-4-[(5-chloro-2-pyridinyl)oxy]-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143738872
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 23595529
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
trans-(1R,2S)-1-amino-2-ethenyl-N-[2-(hexylamino)phenyl]sulfonylcyclopropane-1-carboxamide
CID 143643311
cyclopentyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(4-phenylphenyl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53237799
3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid
CID 87439268
(2S)-9-[(1S,2R)-2-ethoxycarbonyl-2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoic acid
CID 91519753
methyl 9-[2-[[(1S,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]nonanoate
CID 67542130
10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid
CID 59493581
tert-butyl (2S,4R)-2-[[(1R,2S)-1-[[2-[[(8S)-8-(cyclopentyloxycarbonylamino)-9-methoxy-9-oxononanoyl]amino]phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate;methyl (2S)-9-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-2-(cyclopentyloxycarbonylamino)-9-oxononanoate
CID 160858573

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?
The IUPAC name of (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid (CID 59493379) is (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid.
What is the SMILES notation for (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?
The canonical SMILES for (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?
The InChIKey is QVFJCTVYEQLMIY-WAKXTCDHSA-N. The full InChI is InChI=1S/C32H47N5O9S/c1-2-21-19-32(21,36-28(39)26-18-22(38)20-34-26)30(42)37-47(44,45)27-16-10-9-14-24(27)33-17-11-5-3-4-6-15-25(29(40)41)35-31(43)46-23-12-7-8-13-23/h2,9-10,14,16,21-23,25-26,33-34,38H,1,3-8,11-13,15,17-20H2,(H,35,43)(H,36,39)(H,37,42)(H,40,41)/t21-,22-,25+,26+,32-/m1/s1.
What are the key properties of (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid?
(2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid has a molecular weight of 677.82 g/mol, XLogP of 2.15, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopentyloxycarbonylamino)-9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid is sourced from PubChem (CID 59493379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).