3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid

C24H40N2O4 — CID 70249752

IUPAC3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCCC(CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CCCC=C
InChIInChI=1S/C24H40N2O4/c1-4-6-9-15-20(18-22(27)28)23(29)25-21(17-19-13-10-8-11-14-19)24(30)26(3)16-12-7-5-2/h4-5,19-21H,1-2,6-18H2,3H3,(H,25,29)(H,27,28)/t20?,21-/m0/s1
InChIKeyUTJXGKPHLHWFAQ-LBAQZLPGSA-N
MW420.59 g/mol
LogP4.31
Rot. Bonds15

About 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid

3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid (PubChem CID 70249752) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid.

Molecular Properties

Compound Name3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
PubChem CID70249752
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCCC(CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CCCC=C
InChIInChI=1S/C24H40N2O4/c1-4-6-9-15-20(18-22(27)28)23(29)25-21(17-19-13-10-8-11-14-19)24(30)26(3)16-12-7-5-2/h4-5,19-21H,1-2,6-18H2,3H3,(H,25,29)(H,27,28)/t20?,21-/m0/s1
InChIKeyUTJXGKPHLHWFAQ-LBAQZLPGSA-N
XLogP4.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid with MolForge

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Related Compounds

(4R)-5-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid
CID 507055
(4S)-5-[[(1R)-1-[[(1S)-1-[[(1S,2S)-1-[[(1S)-2-[[(1S)-1-carboxybut-3-enyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid
CID 507070
(2S,3R)-3-[[3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-prop-2-enylhexanoic acid
CID 88380696
2-[(3S,6R,10E)-1-methyl-2,5-dioxo-3-propan-2-yl-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 15511720
3-[[3-Methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20596418
2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid
CID 54415848
(Z)-3-[2-[2-[[(Z)-11-carboxy-2-(carboxymethyl)-3-octylundec-4-enoyl]amino]ethylamino]ethylcarbamoyl]-4-octyltridec-5-enedioic acid
CID 57610046
(2S)-2-cyclohexyl-2-[[(2S)-2-[[hydroxy(methyl)boranyl]amino]non-8-enoyl]amino]acetic acid
CID 57624460
20-[[4-(1-Carboxypent-4-enylcarbamoyl)cyclohexyl]methylamino]-20-oxoicosanoic acid
CID 58502921
(2R,3S)-3-[[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 59101089
(2S)-2-cyclohexyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]amino]acetic acid
CID 67474344
2-[(3S,6R,10E)-2,5-dioxo-1,3-di(propan-2-yl)-1,4-diazacyclotetradec-10-en-6-yl]acetic acid
CID 70244691

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The IUPAC name of 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid (CID 70249752) is 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid.
What is the SMILES notation for 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The canonical SMILES for 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid is C=CCCCC(CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CCCC=C.
What is the InChIKey of 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The InChIKey is UTJXGKPHLHWFAQ-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-4-6-9-15-20(18-22(27)28)23(29)25-21(17-19-13-10-8-11-14-19)24(30)26(3)16-12-7-5-2/h4-5,19-21H,1-2,6-18H2,3H3,(H,25,29)(H,27,28)/t20?,21-/m0/s1.
What are the key properties of 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid has a molecular weight of 420.59 g/mol, XLogP of 4.31, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid is sourced from PubChem (CID 70249752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).