methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate

C25H39N3O6 — CID 143018650

IUPACmethyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate
SMILESC=C(/C=C\CCCCC)C(NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C25H39N3O6/c1-4-5-6-7-8-12-18(2)22(24(31)33-3)27-23(30)20-15-11-16-28(20)21(29)17-26-25(32)34-19-13-9-10-14-19/h8,12,19-20,22H,2,4-7,9-11,13-17H2,1,3H3,(H,26,32)(H,27,30)/b12-8-
InChIKeyGUEYLQPAIAELBQ-WQLSENKSSA-N
MW477.60 g/mol
LogP3.00
Rot. Bonds12

About methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate

methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate (PubChem CID 143018650) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate
PubChem CID143018650
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Namemethyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate
SMILESC=C(/C=C\CCCCC)C(NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1)C(=O)OC
InChIInChI=1S/C25H39N3O6/c1-4-5-6-7-8-12-18(2)22(24(31)33-3)27-23(30)20-15-11-16-28(20)21(29)17-26-25(32)34-19-13-9-10-14-19/h8,12,19-20,22H,2,4-7,9-11,13-17H2,1,3H3,(H,26,32)(H,27,30)/b12-8-
InChIKeyGUEYLQPAIAELBQ-WQLSENKSSA-N
XLogP3.00
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl N-[2-[2-[(1-amino-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123961886
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
methyl (2S)-1-dec-2-enoylpyrrolidine-2-carboxylate
CID 123723615
(2S)-3-hydroxy-2-[[(2S)-1-[2-(tetradecanoylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 175706142
2-(cyclopentyloxycarbonylamino)acetic acid;hept-1-ene
CID 143630986
cyclopentyl N-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]carbamate;(Z)-2,4-dimethylundec-5-enoic acid;4-(1-fluoroethenyl)-6-(methoxymethyl)-5-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 143117392
propan-2-yl N-[2-[(2S)-2-(1,2-dioxohexan-3-ylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143350762
methyl (2S)-1-[2-[[2-(decanoylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 22294726
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
3-[[(2S)-1-(2-formamidoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylundecanoic acid
CID 143356443

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate?
The IUPAC name of methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate (CID 143018650) is methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate.
What is the SMILES notation for methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate?
The canonical SMILES for methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate is C=C(/C=C\CCCCC)C(NC(=O)C1CCCN1C(=O)CNC(=O)OC1CCCC1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate?
The InChIKey is GUEYLQPAIAELBQ-WQLSENKSSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-4-5-6-7-8-12-18(2)22(24(31)33-3)27-23(30)20-15-11-16-28(20)21(29)17-26-25(32)34-19-13-9-10-14-19/h8,12,19-20,22H,2,4-7,9-11,13-17H2,1,3H3,(H,26,32)(H,27,30)/b12-8-.
What are the key properties of methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate?
methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate has a molecular weight of 477.60 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[[1-[2-(cyclopentyloxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]-3-methylidenedec-4-enoate is sourced from PubChem (CID 143018650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).