[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid

C25H35N3O6 — CID 118420271

IUPAC[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(NC(=O)O)c2)cc1CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-16(2)13-25(6,28-23(32)34-24(3,4)5)15-33-20-8-7-17(11-19(20)14-29)18-9-10-26-21(12-18)27-22(30)31/h7-12,16,29H,13-15H2,1-6H3,(H,26,27)(H,28,32)(H,30,31)
InChIKeyUAQLTVHBIQTSPX-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.04
Rot. Bonds9

About [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid

[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid (PubChem CID 118420271) has the molecular formula C25H35N3O6 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
PubChem CID118420271
Molecular FormulaC25H35N3O6
Molecular Weight473.57 g/mol
Exact Mass473.25
IUPAC Name[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(-c2ccnc(NC(=O)O)c2)cc1CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H35N3O6/c1-16(2)13-25(6,28-23(32)34-24(3,4)5)15-33-20-8-7-17(11-19(20)14-29)18-9-10-26-21(12-18)27-22(30)31/h7-12,16,29H,13-15H2,1-6H3,(H,26,27)(H,28,32)(H,30,31)
InChIKeyUAQLTVHBIQTSPX-UHFFFAOYSA-N
XLogP5.04
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[5-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-6-methyl-2-pyridinyl]-5-fluoro-2-pyridinyl]carbamic acid
CID 118420181
tert-butyl N-[1-[4-(6-acetamidopyrimidin-4-yl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 135390663
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
tert-butyl N-[2,4-dimethyl-1-[4-(2-methylpyrimidin-4-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl]carbamate
CID 146320176
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
[4-[5-(2-amino-2,4-dimethylpentoxy)-6-methyl-2-pyridinyl]-2-pyridinyl]carbamic acid
CID 118420194
tert-butyl N-[1-(4-bromo-2-methylphenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 135390391
tert-butyl 2-[(S)-amino-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]methyl]-2,4-dimethylpentanoate
CID 140845655
tert-butyl N-[(2S)-1-[4-(2,3-diamino-4-pyridinyl)-2-(trifluoromethyl)phenoxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140958423
tert-butyl N-[1-[(2-chloro-6-iodo-3-pyridinyl)oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 146320127
tert-butyl N-[1-[2-[(dimethylamino)methyl]-4-[2-(methoxycarbonylamino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 123905795
methyl N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-chlorophenyl]pyrimidin-2-yl]carbamate;methyl N-[4-[3-chloro-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]pyrimidin-2-yl]carbamate
CID 160961778

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid?
The IUPAC name of [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid (CID 118420271) is [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid is CC(C)CC(C)(COc1ccc(-c2ccnc(NC(=O)O)c2)cc1CO)NC(=O)OC(C)(C)C.
What is the InChIKey of [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid?
The InChIKey is UAQLTVHBIQTSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-16(2)13-25(6,28-23(32)34-24(3,4)5)15-33-20-8-7-17(11-19(20)14-29)18-9-10-26-21(12-18)27-22(30)31/h7-12,16,29H,13-15H2,1-6H3,(H,26,27)(H,28,32)(H,30,31).
What are the key properties of [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid?
[4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid has a molecular weight of 473.57 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]-3-(hydroxymethyl)phenyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 118420271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).