2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid

C24H38N4O3 — CID 59830732

IUPAC2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C24H38N4O3/c1-4-14-26(2)23-20(24(31)27(3)19-10-6-5-7-11-19)12-13-21(25-23)28-15-8-9-18(17-28)16-22(29)30/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyZSRZVONCSYFTSU-SFHVURJKSA-N
MW430.59 g/mol
LogP4.02
Rot. Bonds8

About 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830732) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID59830732
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C24H38N4O3/c1-4-14-26(2)23-20(24(31)27(3)19-10-6-5-7-11-19)12-13-21(25-23)28-15-8-9-18(17-28)16-22(29)30/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,29,30)/t18-/m0/s1
InChIKeyZSRZVONCSYFTSU-SFHVURJKSA-N
XLogP4.02
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830732) is 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid is CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is ZSRZVONCSYFTSU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-4-14-26(2)23-20(24(31)27(3)19-10-6-5-7-11-19)12-13-21(25-23)28-15-8-9-18(17-28)16-22(29)30/h12-13,18-19H,4-11,14-17H2,1-3H3,(H,29,30)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 430.59 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[cyclohexyl(methyl)carbamoyl]-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).