(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C34H34ClN5O5 — CID 135146311

IUPAC(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCC[C@H]5C(=O)O)cn4)c3Cl)c2C)c1
InChIInChI=1S/C34H34ClN5O5/c1-20-16-28(37-18-22(20)19-40-15-5-4-12-30(40)34(43)44)32(41)39-27-11-7-9-25(31(27)35)24-8-6-10-26(21(24)2)38-33(42)29-17-23(45-3)13-14-36-29/h6-11,13-14,16-18,30H,4-5,12,15,19H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t30-/m0/s1
InChIKeyQOIIUXCUEZTZAB-PMERELPUSA-N
MW628.13 g/mol
LogP6.37
Rot. Bonds9

About (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135146311) has the molecular formula C34H34ClN5O5 and a molecular weight of 628.13 g/mol. Its IUPAC name is (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID135146311
Molecular FormulaC34H34ClN5O5
Molecular Weight628.13 g/mol
Exact Mass627.22
IUPAC Name(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCC[C@H]5C(=O)O)cn4)c3Cl)c2C)c1
InChIInChI=1S/C34H34ClN5O5/c1-20-16-28(37-18-22(20)19-40-15-5-4-12-30(40)34(43)44)32(41)39-27-11-7-9-25(31(27)35)24-8-6-10-26(21(24)2)38-33(42)29-17-23(45-3)13-14-36-29/h6-11,13-14,16-18,30H,4-5,12,15,19H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t30-/m0/s1
InChIKeyQOIIUXCUEZTZAB-PMERELPUSA-N
XLogP6.37
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135146311) is (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is COc1ccnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C)c(CN5CCCC[C@H]5C(=O)O)cn4)c3Cl)c2C)c1.
What is the InChIKey of (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is QOIIUXCUEZTZAB-PMERELPUSA-N. The full InChI is InChI=1S/C34H34ClN5O5/c1-20-16-28(37-18-22(20)19-40-15-5-4-12-30(40)34(43)44)32(41)39-27-11-7-9-25(31(27)35)24-8-6-10-26(21(24)2)38-33(42)29-17-23(45-3)13-14-36-29/h6-11,13-14,16-18,30H,4-5,12,15,19H2,1-3H3,(H,38,42)(H,39,41)(H,43,44)/t30-/m0/s1.
What are the key properties of (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 628.13 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[2-chloro-3-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]phenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).