2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane

C37H53ClN4O7 — CID 143081155

IUPAC2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
SMILESCC.CCCCCOC(=O)N[C@@H](CCCCC/C=C\C1CC1C(=O)O)C(=O)N1C[C@H](Oc2cc(CC)nc3c(Cl)cccc23)CC1C(N)=O
InChIInChI=1S/C35H47ClN4O7.C2H6/c1-3-5-11-17-46-35(45)39-28(16-10-8-6-7-9-13-22-18-26(22)34(43)44)33(42)40-21-24(20-29(40)32(37)41)47-30-19-23(4-2)38-31-25(30)14-12-15-27(31)36;1-2/h9,12-15,19,22,24,26,28-29H,3-8,10-11,16-18,20-21H2,1-2H3,(H2,37,41)(H,39,45)(H,43,44);1-2H3/b13-9-;/t22?,24-,26?,28+,29?;/m1./s1
InChIKeyHTSNDGUIVHIJHM-ONWUKTBNSA-N
MW701.30 g/mol
LogP6.82
Rot. Bonds18

About 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane

2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane (PubChem CID 143081155) has the molecular formula C37H53ClN4O7 and a molecular weight of 701.30 g/mol. Its IUPAC name is 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane.

Molecular Properties

Compound Name2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
PubChem CID143081155
Molecular FormulaC37H53ClN4O7
Molecular Weight701.30 g/mol
Exact Mass700.36
IUPAC Name2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane
SMILESCC.CCCCCOC(=O)N[C@@H](CCCCC/C=C\C1CC1C(=O)O)C(=O)N1C[C@H](Oc2cc(CC)nc3c(Cl)cccc23)CC1C(N)=O
InChIInChI=1S/C35H47ClN4O7.C2H6/c1-3-5-11-17-46-35(45)39-28(16-10-8-6-7-9-13-22-18-26(22)34(43)44)33(42)40-21-24(20-29(40)32(37)41)47-30-19-23(4-2)38-31-25(30)14-12-15-27(31)36;1-2/h9,12-15,19,22,24,26,28-29H,3-8,10-11,16-18,20-21H2,1-2H3,(H2,37,41)(H,39,45)(H,43,44);1-2H3/b13-9-;/t22?,24-,26?,28+,29?;/m1./s1
InChIKeyHTSNDGUIVHIJHM-ONWUKTBNSA-N
XLogP6.82
TPSA161.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.30
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-isoquinolin-1-yloxypyrrolidin-1-yl]-8-[3-fluoro-5-(trifluoromethyl)anilino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 143897867
methyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[[2-(4-methylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382163
(4R)-1-(2-anilinoacetyl)-4-(1,3-benzothiazol-2-yloxy)pyrrolidine-2-carboxamide;2-[(Z)-hept-1-enyl]cyclopropane-1-carboxylic acid
CID 143897366
ethyl 2-[9-[2-carbamoyl-4-(1-phenylbenzimidazol-5-yl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 123561567
tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
CID 163740368
trans-(1S,2S)-2-[(Z)-9-[(2S)-2-carbamoyl-4-[2-(2-methylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidin-1-yl]-8-[(2-cyclopentylacetyl)amino]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 143216069
trans-(1S,2R)-2-[(8S)-8-(3-bicyclo[3.1.0]hexanyloxycarbonylamino)-9-[(2S)-2-carbamoyl-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-1-yl]-9-oxononyl]cyclopropane-1-carboxylic acid
CID 129195169
trans-(1S,2S)-2-[(Z,8S)-8-(3-tert-butylanilino)-9-[(2S,4R)-2-carbamoyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylic acid
CID 70831883
(2S,4R)-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoyl]-4-[[2-(4-methoxyphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]oxy]pyrrolidine-2-carboxamide
CID 121382207
ethyl (1S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-hydroxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 149076841
tert-butyl N-[(Z,2S)-1-[(2S,4R)-2-carbamoyl-4-[(8-methoxy-2-thiophen-2-yl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 121382128
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433

Frequently Asked Questions

What is the IUPAC name of 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane?
The IUPAC name of 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane (CID 143081155) is 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane.
What is the SMILES notation for 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane?
The canonical SMILES for 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane is CC.CCCCCOC(=O)N[C@@H](CCCCC/C=C\C1CC1C(=O)O)C(=O)N1C[C@H](Oc2cc(CC)nc3c(Cl)cccc23)CC1C(N)=O.
What is the InChIKey of 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane?
The InChIKey is HTSNDGUIVHIJHM-ONWUKTBNSA-N. The full InChI is InChI=1S/C35H47ClN4O7.C2H6/c1-3-5-11-17-46-35(45)39-28(16-10-8-6-7-9-13-22-18-26(22)34(43)44)33(42)40-21-24(20-29(40)32(37)41)47-30-19-23(4-2)38-31-25(30)14-12-15-27(31)36;1-2/h9,12-15,19,22,24,26,28-29H,3-8,10-11,16-18,20-21H2,1-2H3,(H2,37,41)(H,39,45)(H,43,44);1-2H3/b13-9-;/t22?,24-,26?,28+,29?;/m1./s1.
What are the key properties of 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane?
2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane has a molecular weight of 701.30 g/mol, XLogP of 6.82, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z,8S)-9-[(4R)-2-carbamoyl-4-(8-chloro-2-ethylquinolin-4-yl)oxypyrrolidin-1-yl]-9-oxo-8-(pentoxycarbonylamino)non-1-enyl]cyclopropane-1-carboxylic acid;ethane is sourced from PubChem (CID 143081155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).