(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

C27H36N4O3 — CID 135153063

IUPAC(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(C#N)cn2)CC1
InChIInChI=1S/C27H36N4O3/c1-18(2)17-31(22-7-9-23(34-4)10-8-22)25-11-6-21(19(3)13-27(32)33)14-24(25)30-26-12-5-20(15-28)16-29-26/h5-6,11-12,14,16,18-19,22-23H,7-10,13,17H2,1-4H3,(H,29,30)(H,32,33)/t19-,22?,23?/m1/s1
InChIKeyROAZFBHLRQHQQE-YUVSOPLDSA-N
MW464.61 g/mol
LogP5.70
Rot. Bonds10

About (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid

(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (PubChem CID 135153063) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
PubChem CID135153063
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid
SMILESCOC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(C#N)cn2)CC1
InChIInChI=1S/C27H36N4O3/c1-18(2)17-31(22-7-9-23(34-4)10-8-22)25-11-6-21(19(3)13-27(32)33)14-24(25)30-26-12-5-20(15-28)16-29-26/h5-6,11-12,14,16,18-19,22-23H,7-10,13,17H2,1-4H3,(H,29,30)(H,32,33)/t19-,22?,23?/m1/s1
InChIKeyROAZFBHLRQHQQE-YUVSOPLDSA-N
XLogP5.70
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The IUPAC name of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid (CID 135153063) is (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is COC1CCC(N(CC(C)C)c2ccc([C@H](C)CC(=O)O)cc2Nc2ccc(C#N)cn2)CC1.
What is the InChIKey of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
The InChIKey is ROAZFBHLRQHQQE-YUVSOPLDSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-18(2)17-31(22-7-9-23(34-4)10-8-22)25-11-6-21(19(3)13-27(32)33)14-24(25)30-26-12-5-20(15-28)16-29-26/h5-6,11-12,14,16,18-19,22-23H,7-10,13,17H2,1-4H3,(H,29,30)(H,32,33)/t19-,22?,23?/m1/s1.
What are the key properties of (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid?
(3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid has a molecular weight of 464.61 g/mol, XLogP of 5.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[(5-cyano-2-pyridinyl)amino]-4-[(4-methoxycyclohexyl)-(2-methylpropyl)amino]phenyl]butanoic acid is sourced from PubChem (CID 135153063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).