ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate

C26H45N3O6 — CID 71023507

IUPACethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
SMILESCCOC(=O)CC[C@H](C)/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H45N3O6/c1-6-34-22(30)17-16-19(2)13-10-8-7-9-11-14-20(28-25(33)35-26(3,4)5)24(32)29-18-12-15-21(29)23(27)31/h10,13,19-21H,6-9,11-12,14-18H2,1-5H3,(H2,27,31)(H,28,33)/b13-10-/t19-,20+,21+/m1/s1
InChIKeyLIVWORVAHUJHAS-UQQGDEJGSA-N
MW495.66 g/mol
LogP3.84
Rot. Bonds14

About ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate

ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate (PubChem CID 71023507) has the molecular formula C26H45N3O6 and a molecular weight of 495.66 g/mol. Its IUPAC name is ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate.

Molecular Properties

Compound Nameethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
PubChem CID71023507
Molecular FormulaC26H45N3O6
Molecular Weight495.66 g/mol
Exact Mass495.33
IUPAC Nameethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
SMILESCCOC(=O)CC[C@H](C)/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C26H45N3O6/c1-6-34-22(30)17-16-19(2)13-10-8-7-9-11-14-20(28-25(33)35-26(3,4)5)24(32)29-18-12-15-21(29)23(27)31/h10,13,19-21H,6-9,11-12,14-18H2,1-5H3,(H2,27,31)(H,28,33)/b13-10-/t19-,20+,21+/m1/s1
InChIKeyLIVWORVAHUJHAS-UQQGDEJGSA-N
XLogP3.84
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.66
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate with MolForge

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Related Compounds

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 54377950
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
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
ethyl (2R)-1-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 10426764
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-[(2S,8R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-8-methyl-9-[(1R,2S)-2-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-oxononan-2-yl]carbamate
CID 70902858
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-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 15383157
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-6-[bis(ethylamino)methylideneamino]-1-oxohexan-2-yl]carbamate
CID 10649402

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate?
The IUPAC name of ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate (CID 71023507) is ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate.
What is the SMILES notation for ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate?
The canonical SMILES for ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate is CCOC(=O)CC[C@H](C)/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate?
The InChIKey is LIVWORVAHUJHAS-UQQGDEJGSA-N. The full InChI is InChI=1S/C26H45N3O6/c1-6-34-22(30)17-16-19(2)13-10-8-7-9-11-14-20(28-25(33)35-26(3,4)5)24(32)29-18-12-15-21(29)23(27)31/h10,13,19-21H,6-9,11-12,14-18H2,1-5H3,(H2,27,31)(H,28,33)/b13-10-/t19-,20+,21+/m1/s1.
What are the key properties of ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate?
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate has a molecular weight of 495.66 g/mol, XLogP of 3.84, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate is sourced from PubChem (CID 71023507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).