2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C28H32N4O4 — CID 167074507

IUPAC2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCNc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CNC(CO)C(=O)O)cn3)c2C)c1C
InChIInChI=1S/C28H32N4O4/c1-16-20(6-4-8-23(16)29-3)21-7-5-9-24(17(21)2)32-27(34)25-12-22(18-10-11-18)19(13-30-25)14-31-26(15-33)28(35)36/h4-9,12-13,18,26,29,31,33H,10-11,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyUGKLMWUDQUWOFY-UHFFFAOYSA-N
MW488.59 g/mol
LogP4.07
Rot. Bonds10

About 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 167074507) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
PubChem CID167074507
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
SMILESCNc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CNC(CO)C(=O)O)cn3)c2C)c1C
InChIInChI=1S/C28H32N4O4/c1-16-20(6-4-8-23(16)29-3)21-7-5-9-24(17(21)2)32-27(34)25-12-22(18-10-11-18)19(13-30-25)14-31-26(15-33)28(35)36/h4-9,12-13,18,26,29,31,33H,10-11,14-15H2,1-3H3,(H,32,34)(H,35,36)
InChIKeyUGKLMWUDQUWOFY-UHFFFAOYSA-N
XLogP4.07
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 155393447
(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 139375139
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042060
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042066
2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[(1,2-dicarboxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 155384973
(2S)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(1S)-1,2-dicarboxyethyl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioic acid
CID 153331977
2-[[6-[[3-[3-[[5-[[(1-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 155384978
diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate
CID 139375039
4-cyclopropyl-N-[3-[3-[[4-cyclopropyl-5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-5-(methylaminomethyl)pyridine-2-carboxamide
CID 167185780
ethyl (2S)-4-[4-cyclopropyl-6-[[3-[3-[2-[4-cyclopropyl-5-[[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]-2-(hydroxymethyl)butanoate
CID 160779944
(2S)-1-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 166042067
4-[[6-[[3-[3-[[5-[[(3-carboxy-2-hydroxypropyl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
CID 155384995

Frequently Asked Questions

What is the IUPAC name of 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 167074507) is 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is CNc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CNC(CO)C(=O)O)cn3)c2C)c1C.
What is the InChIKey of 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is UGKLMWUDQUWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-16-20(6-4-8-23(16)29-3)21-7-5-9-24(17(21)2)32-27(34)25-12-22(18-10-11-18)19(13-30-25)14-31-26(15-33)28(35)36/h4-9,12-13,18,26,29,31,33H,10-11,14-15H2,1-3H3,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?
2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 488.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 167074507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).