cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid

C33H45ClN4O8 — CID 163881354

IUPACcis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)O)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(Cl)cc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C33H45ClN4O8/c1-32(2,3)46-30(43)36-25(11-9-7-5-6-8-10-22-16-33(22,4)29(41)42)28(40)38-19-24(15-26(38)27(35)39)45-31(44)37-17-20-12-13-23(34)14-21(20)18-37/h8,10,12-14,22,24-26H,5-7,9,11,15-19H2,1-4H3,(H2,35,39)(H,36,43)(H,41,42)/b10-8-/t22-,24-,25+,26+,33+/m1/s1
InChIKeyPTLUXCYLCXIENP-RVAZHTHJSA-N
MW661.20 g/mol
LogP4.76
Rot. Bonds12

About cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid

cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid (PubChem CID 163881354) has the molecular formula C33H45ClN4O8 and a molecular weight of 661.20 g/mol. Its IUPAC name is cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
PubChem CID163881354
Molecular FormulaC33H45ClN4O8
Molecular Weight661.20 g/mol
Exact Mass660.29
IUPAC Namecis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)O)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(Cl)cc3C2)C[C@H]1C(N)=O
InChIInChI=1S/C33H45ClN4O8/c1-32(2,3)46-30(43)36-25(11-9-7-5-6-8-10-22-16-33(22,4)29(41)42)28(40)38-19-24(15-26(38)27(35)39)45-31(44)37-17-20-12-13-23(34)14-21(20)18-37/h8,10,12-14,22,24-26H,5-7,9,11,15-19H2,1-4H3,(H2,35,39)(H,36,43)(H,41,42)/b10-8-/t22-,24-,25+,26+,33+/m1/s1
InChIKeyPTLUXCYLCXIENP-RVAZHTHJSA-N
XLogP4.76
TPSA168.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.20
LogP ≤ 54.76
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'}

Analyze cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 70938584
[(3R,5S)-5-carbamoyl-1-[(2S)-9-[(1R,2S)-2-(methylcarbamoylcarbamoyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
CID 143402675
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
[5-[(1-ethoxycarbonyl-2-propan-2-ylcyclopropyl)carbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 5,6-dihydroxy-1,3-dihydroisoindole-2-carboxylate
CID 123801533
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-propanoylcarbamoyl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 66704068
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
[(5S)-5-carbamoyl-1-[(Z,2S)-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-2-[[2-(3,3-difluoropyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 163875646
[(3R,5S)-1-[(Z,2S)-2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxycarbonylamino]-9-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]-5-carbamoylpyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70831603
[5-carbamoyl-1-[(2S)-5-[[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enyl]-prop-2-enoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 148869045
[(3R,5S)-5-carbamoyl-1-[(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]octanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 143402728
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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid (CID 163881354) is cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@H](CCCCC/C=C\[C@@H]1C[C@]1(C)C(=O)O)C(=O)N1C[C@H](OC(=O)N2Cc3ccc(Cl)cc3C2)C[C@H]1C(N)=O.
What is the InChIKey of cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid?
The InChIKey is PTLUXCYLCXIENP-RVAZHTHJSA-N. The full InChI is InChI=1S/C33H45ClN4O8/c1-32(2,3)46-30(43)36-25(11-9-7-5-6-8-10-22-16-33(22,4)29(41)42)28(40)38-19-24(15-26(38)27(35)39)45-31(44)37-17-20-12-13-23(34)14-21(20)18-37/h8,10,12-14,22,24-26H,5-7,9,11,15-19H2,1-4H3,(H2,35,39)(H,36,43)(H,41,42)/b10-8-/t22-,24-,25+,26+,33+/m1/s1.
What are the key properties of cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid has a molecular weight of 661.20 g/mol, XLogP of 4.76, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[(Z,8S)-9-[(2S,4R)-2-carbamoyl-4-(5-chloro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidin-1-yl]-8-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxonon-1-enyl]-1-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 163881354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).