N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide

C28H34N4O2 — CID 58797236

IUPACN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(C)[C@H](Nc1cc(CNC(=O)C2(c3ccccc3)CCCCC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C28H34N4O2/c1-19(2)25(26(29)33)32-24-17-21(31-23-14-8-7-13-22(23)24)18-30-27(34)28(15-9-4-10-16-28)20-11-5-3-6-12-20/h3,5-8,11-14,17,19,25H,4,9-10,15-16,18H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKeyCIXCVRRLNQWNDU-VWLOTQADSA-N
MW458.61 g/mol
LogP4.67
Rot. Bonds8

About N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide

N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 58797236) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide
PubChem CID58797236
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC NameN-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide
SMILESCC(C)[C@H](Nc1cc(CNC(=O)C2(c3ccccc3)CCCCC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C28H34N4O2/c1-19(2)25(26(29)33)32-24-17-21(31-23-14-8-7-13-22(23)24)18-30-27(34)28(15-9-4-10-16-28)20-11-5-3-6-12-20/h3,5-8,11-14,17,19,25H,4,9-10,15-16,18H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)/t25-/m0/s1
InChIKeyCIXCVRRLNQWNDU-VWLOTQADSA-N
XLogP4.67
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide?
The IUPAC name of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide (CID 58797236) is N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide is CC(C)[C@H](Nc1cc(CNC(=O)C2(c3ccccc3)CCCCC2)nc2ccccc12)C(N)=O.
What is the InChIKey of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide?
The InChIKey is CIXCVRRLNQWNDU-VWLOTQADSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19(2)25(26(29)33)32-24-17-21(31-23-14-8-7-13-22(23)24)18-30-27(34)28(15-9-4-10-16-28)20-11-5-3-6-12-20/h3,5-8,11-14,17,19,25H,4,9-10,15-16,18H2,1-2H3,(H2,29,33)(H,30,34)(H,31,32)/t25-/m0/s1.
What are the key properties of N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide?
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 458.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinolin-2-yl]methyl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 58797236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).