4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid

C30H41N5O5 — CID 175161139

IUPAC4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)O)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H41N5O5/c1-20(2)17-30(6,34-27(36)40-29(3,4)5)19-39-25-8-7-21(15-23(25)18-31)22-9-12-32-26(16-22)33-24-10-13-35(14-11-24)28(37)38/h7-9,12,15-16,20,24H,10-11,13-14,17,19H2,1-6H3,(H,32,33)(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyCPOMAKOBECTOTK-PMERELPUSA-N
MW551.69 g/mol
LogP5.88
Rot. Bonds9

About 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid

4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid (PubChem CID 175161139) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
PubChem CID175161139
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)O)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H41N5O5/c1-20(2)17-30(6,34-27(36)40-29(3,4)5)19-39-25-8-7-21(15-23(25)18-31)22-9-12-32-26(16-22)33-24-10-13-35(14-11-24)28(37)38/h7-9,12,15-16,20,24H,10-11,13-14,17,19H2,1-6H3,(H,32,33)(H,34,36)(H,37,38)/t30-/m0/s1
InChIKeyCPOMAKOBECTOTK-PMERELPUSA-N
XLogP5.88
TPSA136.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
tert-butyl N-[1-[2-cyano-4-[2-(difluoromethyl)pyrimidin-4-yl]phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320155
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
CID 145286318
tert-butyl N-[(2S)-1-[2-cyano-4-(5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958446
tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
CID 118420271
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
[2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 135284804
[(2S)-2,4-dimethyl-1-[4-[2-(oxan-3-ylamino)-4-pyridinyl]-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamic acid
CID 137459450
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
tert-butyl N-[(2S)-1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate;methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-3-fluoro-2-pyridinyl]carbamate
CID 162012979

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid (CID 175161139) is 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid is CC(C)C[C@@](C)(COc1ccc(-c2ccnc(NC3CCN(C(=O)O)CC3)c2)cc1C#N)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
The InChIKey is CPOMAKOBECTOTK-PMERELPUSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-20(2)17-30(6,34-27(36)40-29(3,4)5)19-39-25-8-7-21(15-23(25)18-31)22-9-12-32-26(16-22)33-24-10-13-35(14-11-24)28(37)38/h7-9,12,15-16,20,24H,10-11,13-14,17,19H2,1-6H3,(H,32,33)(H,34,36)(H,37,38)/t30-/m0/s1.
What are the key properties of 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid?
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175161139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).