2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

C30H40ClN5O5 — CID 166692403

IUPAC2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CNC(CCCNC(=O)OC(C)(C)C)C(=O)O)cc2)n1C
InChIInChI=1S/C30H40ClN5O5/c1-30(2,3)41-29(39)32-15-7-8-24(28(37)38)33-17-21-9-12-22(31)16-26(21)40-23-13-10-20(11-14-23)25-18-34-27(36(25)6)19-35(4)5/h9-14,16,18,24,33H,7-8,15,17,19H2,1-6H3,(H,32,39)(H,37,38)
InChIKeyOZBICBPMUTWKHU-UHFFFAOYSA-N
MW586.13 g/mol
LogP5.44
Rot. Bonds13

About 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid

2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (PubChem CID 166692403) has the molecular formula C30H40ClN5O5 and a molecular weight of 586.13 g/mol. Its IUPAC name is 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
PubChem CID166692403
Molecular FormulaC30H40ClN5O5
Molecular Weight586.13 g/mol
Exact Mass585.27
IUPAC Name2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
SMILESCN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CNC(CCCNC(=O)OC(C)(C)C)C(=O)O)cc2)n1C
InChIInChI=1S/C30H40ClN5O5/c1-30(2,3)41-29(39)32-15-7-8-24(28(37)38)33-17-21-9-12-22(31)16-26(21)40-23-13-10-20(11-14-23)25-18-34-27(36(25)6)19-35(4)5/h9-14,16,18,24,33H,7-8,15,17,19H2,1-6H3,(H,32,39)(H,37,38)
InChIKeyOZBICBPMUTWKHU-UHFFFAOYSA-N
XLogP5.44
TPSA117.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-(dimethylamino)-4-oxobutanoic acid
CID 167414629
methyl (3R)-3-benzyl-4-[[(1S,2S)-2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]cyclohexyl]-methylamino]-4-oxobutanoate
CID 167414601
3-benzyl-4-[[(2S)-1-[[3-[[(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]propan-2-yl]-methylamino]-4-oxobutanoic acid
CID 167414603
(2S)-2-[[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]amino]-N-[(3R)-3-[(4-chlorophenyl)methyl]-1-[(2R)-2-[(1-hydroxypyridin-1-ium-2-yl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]piperidin-3-yl]-3-hydroxypropanamide
CID 146630367
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
(3R)-3-benzyl-4-[[3-[[3-[[2-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-4-(4-chlorophenyl)butanoyl]amino]oxan-4-yl]-methylamino]-4-oxobutanoic acid
CID 146597268
(3R)-4-[(3R)-3-[[(4S)-3-[(2S)-2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-oxo-3-(pyridin-3-ylmethyl)butanoic acid;hydrochloride
CID 146584908
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
4-[3-[[2-[2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoylamino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidin-1-yl]-3-(3,3-difluorocyclobutyl)-4-oxobutanoic acid
CID 146584705
tert-butyl N-[4-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]-4-[[2-(hydroxymethyl)-5-phenylbenzoyl]amino]butyl]carbamate
CID 175431587
(3S)-3-[(3R)-3-[[(2S)-2-[[(2S)-2-[[2-[4-[2-[[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methylimidazol-4-yl]phenoxy]-4-chloro-6-fluorophenyl]methylamino]propanoyl]amino]-3-methoxypropanoyl]-methylamino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]-5,5,5-trifluoropentanoic acid
CID 146584453
(3S,7S,13R)-6-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methyl]-13-[(4-chlorophenyl)methyl]-10-[(1S)-1-hydroxyethyl]-7-methyl-3-(2,2,2-trifluoroethyl)-1,6,9,12-tetrazabicyclo[11.3.1]heptadecane-2,5,8,11-tetrone
CID 166707986

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The IUPAC name of 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid (CID 166692403) is 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is CN(C)Cc1ncc(-c2ccc(Oc3cc(Cl)ccc3CNC(CCCNC(=O)OC(C)(C)C)C(=O)O)cc2)n1C.
What is the InChIKey of 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
The InChIKey is OZBICBPMUTWKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN5O5/c1-30(2,3)41-29(39)32-15-7-8-24(28(37)38)33-17-21-9-12-22(31)16-26(21)40-23-13-10-20(11-14-23)25-18-34-27(36(25)6)19-35(4)5/h9-14,16,18,24,33H,7-8,15,17,19H2,1-6H3,(H,32,39)(H,37,38).
What are the key properties of 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid?
2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid has a molecular weight of 586.13 g/mol, XLogP of 5.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid is sourced from PubChem (CID 166692403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).