(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C40H42ClN5O6 — CID 159531216

IUPAC(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(CC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl
InChIInChI=1S/C40H42ClN5O6/c1-25-29(9-7-11-31(25)44-38(48)33-17-15-27(22-43-33)24-46-19-5-3-13-35(46)40(51)52)30-10-6-8-28(37(30)41)20-36(47)32-16-14-26(21-42-32)23-45-18-4-2-12-34(45)39(49)50/h6-11,14-17,21-22,34-35H,2-5,12-13,18-20,23-24H2,1H3,(H,44,48)(H,49,50)(H,51,52)/t34-,35-/m0/s1
InChIKeyMDADKDORYMRPQH-PXLJZGITSA-N
MW724.26 g/mol
LogP6.66
Rot. Bonds12

About (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 159531216) has the molecular formula C40H42ClN5O6 and a molecular weight of 724.26 g/mol. Its IUPAC name is (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID159531216
Molecular FormulaC40H42ClN5O6
Molecular Weight724.26 g/mol
Exact Mass723.28
IUPAC Name(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(CC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl
InChIInChI=1S/C40H42ClN5O6/c1-25-29(9-7-11-31(25)44-38(48)33-17-15-27(22-43-33)24-46-19-5-3-13-35(46)40(51)52)30-10-6-8-28(37(30)41)20-36(47)32-16-14-26(21-42-32)23-45-18-4-2-12-34(45)39(49)50/h6-11,14-17,21-22,34-35H,2-5,12-13,18-20,23-24H2,1H3,(H,44,48)(H,49,50)(H,51,52)/t34-,35-/m0/s1
InChIKeyMDADKDORYMRPQH-PXLJZGITSA-N
XLogP6.66
TPSA153.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.26
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[[6-[[3-[2-chloro-3-[[5-(dimethoxymethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 135146329
1-[[5-methyl-2-[(2-methyl-3-phenylphenyl)carbamoyl]-4-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167006153
N-[2-chloro-3-[2-methyl-3-[[5-[[(2R)-2-methylpiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 135163541
(2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 149030152
1-[[6-[[3-[2-chloro-3-[[5-[(3-hydroxypyrrolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 135146332
(2S)-1-[[6-[[3-[2-chloro-3-[(7-propan-2-yl-6,8-dihydro-5H-2,7-naphthyridine-3-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 168855395
(2S)-1-[[6-[[3-[3-[[5-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 167074787
(2S)-1-[[4-[(Z)-2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-1-fluoroethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 146301101
(2S)-1-[[4-methyl-6-[2-(2-methyl-3-phenylphenyl)acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
CID 147075376
1-[[5-chloro-4-[(E)-2-[3-cyano-4-[3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-pyridinyl]ethenyl]-2-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 175105686
(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
N-[2-chloro-3-[2-methyl-3-[[5-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carboxamide
CID 135146362

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 159531216) is (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(CC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)c1Cl.
What is the InChIKey of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is MDADKDORYMRPQH-PXLJZGITSA-N. The full InChI is InChI=1S/C40H42ClN5O6/c1-25-29(9-7-11-31(25)44-38(48)33-17-15-27(22-43-33)24-46-19-5-3-13-35(46)40(51)52)30-10-6-8-28(37(30)41)20-36(47)32-16-14-26(21-42-32)23-45-18-4-2-12-34(45)39(49)50/h6-11,14-17,21-22,34-35H,2-5,12-13,18-20,23-24H2,1H3,(H,44,48)(H,49,50)(H,51,52)/t34-,35-/m0/s1.
What are the key properties of (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 724.26 g/mol, XLogP of 6.66, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[2-[3-[3-[[5-[[(2S)-2-carboxypiperidin-1-yl]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-chlorophenyl]acetyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 159531216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).