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

C25H41N3O7 — CID 149076841

IUPACethyl (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
SMILESCCOC(=O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(N)=O
InChIInChI=1S/C25H41N3O7/c1-5-34-23(32)18-13-16(18)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-15-17(29)14-20(28)21(26)30/h9,11,16-20,29H,5-8,10,12-15H2,1-4H3,(H2,26,30)(H,27,33)/b11-9-/t16?,17-,18+,19+,20+/m1/s1
InChIKeyQPGKBLJKZUXYFP-WOTUKNSHSA-N
MW495.62 g/mol
LogP2.03
Rot. Bonds12

About 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

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 (PubChem CID 149076841) has the molecular formula C25H41N3O7 and a molecular weight of 495.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID149076841
Molecular FormulaC25H41N3O7
Molecular Weight495.62 g/mol
Exact Mass495.29
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(N)=O
InChIInChI=1S/C25H41N3O7/c1-5-34-23(32)18-13-16(18)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-15-17(29)14-20(28)21(26)30/h9,11,16-20,29H,5-8,10,12-15H2,1-4H3,(H2,26,30)(H,27,33)/b11-9-/t16?,17-,18+,19+,20+/m1/s1
InChIKeyQPGKBLJKZUXYFP-WOTUKNSHSA-N
XLogP2.03
TPSA148.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.03
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 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 with MolForge

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Related Compounds

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
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
methyl 2-[[(4S)-4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]hex-5-enoate
CID 143056199
trans-ethyl (1R,2S)-2-ethenyl-1-[2-[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxylate
CID 59148043
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
tert-butyl N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-3-methyl-1-oxonon-8-en-2-yl]carbamate
CID 123235663
tert-butyl N-[(2S)-1-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-carbamoylpyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 70299639
[(3R,5S)-5-carbamoyl-1-[(2S)-5-[(Z)-3-[(1S,2S)-2-(cyclopropylsulfonylcarbamoyl)cyclopropyl]prop-2-enoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]pyrrolidin-3-yl] 2-methylpentanoate
CID 71201026
(Z,2S)-9-[(1R)-2-[2-ethoxy-1-[[(2S,4R)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-2-oxoethyl]cyclopropyl]-2-[(2,2,2-trifluoroacetyl)amino]non-8-enoic acid
CID 163856731
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoyl-4-[1-[(3Z)-penta-1,3-dien-2-yl]benzimidazol-2-yl]oxypyrrolidin-1-yl]-9-[(1S,2S)-2-(dimethylsulfamoylcarbamoyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 163658493
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
[(3R,5S)-5-carbamoyl-1-[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1S,2S)-2-(morpholin-4-ylsulfonylcarbamoyl)cyclopropyl]non-8-enoyl]pyrrolidin-3-yl] 1-(piperidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143117421

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H]1CC1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(N)=O.
What is the InChIKey of 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?
The InChIKey is QPGKBLJKZUXYFP-WOTUKNSHSA-N. The full InChI is InChI=1S/C25H41N3O7/c1-5-34-23(32)18-13-16(18)11-9-7-6-8-10-12-19(27-24(33)35-25(2,3)4)22(31)28-15-17(29)14-20(28)21(26)30/h9,11,16-20,29H,5-8,10,12-15H2,1-4H3,(H2,26,30)(H,27,33)/b11-9-/t16?,17-,18+,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.62 g/mol, XLogP of 2.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149076841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).