methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate

C38H59N3O7 — CID 143887418

IUPACmethyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate
SMILESC=CC/C=C\CC(=O)N(CCC)/C(=C\CC)O[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)O[C@@H]2CCC[C@H]2CCC=C)C2CCCC2)C1
InChIInChI=1S/C38H59N3O7/c1-6-10-12-13-23-33(42)40(26-9-4)34(17-8-3)47-30-24-25-31(37(44)46-5)41(27-30)36(43)35(29-19-14-15-20-29)39-38(45)48-32-22-16-21-28(32)18-11-7-2/h6-7,12-13,17,28-32,35H,1-2,8-11,14-16,18-27H2,3-5H3,(H,39,45)/b13-12-,34-17+/t28-,30-,31+,32-,35+/m1/s1
InChIKeyJTIVONCUUUTFKS-QPHGEIQUSA-N
MW669.90 g/mol
LogP6.97
Rot. Bonds18

About methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate

methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate (PubChem CID 143887418) has the molecular formula C38H59N3O7 and a molecular weight of 669.90 g/mol. Its IUPAC name is methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate
PubChem CID143887418
Molecular FormulaC38H59N3O7
Molecular Weight669.90 g/mol
Exact Mass669.44
IUPAC Namemethyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate
SMILESC=CC/C=C\CC(=O)N(CCC)/C(=C\CC)O[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)O[C@@H]2CCC[C@H]2CCC=C)C2CCCC2)C1
InChIInChI=1S/C38H59N3O7/c1-6-10-12-13-23-33(42)40(26-9-4)34(17-8-3)47-30-24-25-31(37(44)46-5)41(27-30)36(43)35(29-19-14-15-20-29)39-38(45)48-32-22-16-21-28(32)18-11-7-2/h6-7,12-13,17,28-32,35H,1-2,8-11,14-16,18-27H2,3-5H3,(H,39,45)/b13-12-,34-17+/t28-,30-,31+,32-,35+/m1/s1
InChIKeyJTIVONCUUUTFKS-QPHGEIQUSA-N
XLogP6.97
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.90
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-(2-chloroquinolin-3-yl)oxy-1-[(2S)-2-cyclopentyl-4-oxo-4-[(1R,2R)-2-pent-4-enylcyclopentyl]oxybutanoyl]pyrrolidine-2-carboxylate
CID 149085867
methyl (2S)-1-[(2S)-2-cyclopentyl-2-(2,2-dimethylpent-4-enoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 70274069
(2S)-2-cyclopentyl-2-[[(1R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]acetic acid
CID 118983364
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
CID 59287148
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
(2S)-2-cyclohexyl-2-[[(1R,2R)-2-prop-2-enoxycyclopentyl]oxycarbonylamino]acetic acid
CID 68664954
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxy-1-[(2S)-2-cyclopentyl-2-[[(3S)-3-pent-4-enoxypyrrolidine-1-carbonyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 87195837
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766
heptyl 2-(but-3-enoxycarbonylamino)-2-cyclohexylacetate
CID 91734178
methyl (2S,4R)-1-[(2S)-2-cyclohexyl-2-(pent-4-enoylamino)acetyl]-4-[(4-iodophenyl)sulfonylamino]pyrrolidine-2-carboxylate
CID 59907093
methyl (2S,4R)-1-[(2S)-2-(carbamothioylamino)-2-cyclohexylacetyl]-4-(7-ethenylisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 44549613
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate (CID 143887418) is methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate is C=CC/C=C\CC(=O)N(CCC)/C(=C\CC)O[C@@H]1CC[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)O[C@@H]2CCC[C@H]2CCC=C)C2CCCC2)C1.
What is the InChIKey of methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate?
The InChIKey is JTIVONCUUUTFKS-QPHGEIQUSA-N. The full InChI is InChI=1S/C38H59N3O7/c1-6-10-12-13-23-33(42)40(26-9-4)34(17-8-3)47-30-24-25-31(37(44)46-5)41(27-30)36(43)35(29-19-14-15-20-29)39-38(45)48-32-22-16-21-28(32)18-11-7-2/h6-7,12-13,17,28-32,35H,1-2,8-11,14-16,18-27H2,3-5H3,(H,39,45)/b13-12-,34-17+/t28-,30-,31+,32-,35+/m1/s1.
What are the key properties of methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate?
methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate has a molecular weight of 669.90 g/mol, XLogP of 6.97, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-1-[(2S)-2-[[(1R,2S)-2-but-3-enylcyclopentyl]oxycarbonylamino]-2-cyclopentylacetyl]-5-[(E)-1-[[(3Z)-hepta-3,6-dienoyl]-propylamino]but-1-enoxy]piperidine-2-carboxylate is sourced from PubChem (CID 143887418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).