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

C24H40N2O4 — CID 70247854

IUPAC(3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCC[C@H](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+/m1/s1
InChIKeyUTJXGKPHLHWFAQ-RTWAWAEBSA-N
MW420.59 g/mol
LogP4.31
Rot. Bonds15

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

(3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid (PubChem CID 70247854) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
PubChem CID70247854
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC Name(3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid
SMILESC=CCCC[C@H](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+/m1/s1
InChIKeyUTJXGKPHLHWFAQ-RTWAWAEBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The IUPAC name of (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid (CID 70247854) is (3R)-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 (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The canonical SMILES for (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid is C=CCCC[C@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N(C)CCCC=C.
What is the InChIKey of (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
The InChIKey is UTJXGKPHLHWFAQ-RTWAWAEBSA-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+/m1/s1.
What are the key properties of (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid?
(3R)-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 (3R)-3-[[(2S)-3-cyclohexyl-1-[methyl(pent-4-enyl)amino]-1-oxopropan-2-yl]carbamoyl]oct-7-enoic acid is sourced from PubChem (CID 70247854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).