(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

C38H41ClN6O4 — CID 135146310

IUPAC(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC5)cn4)c3Cl)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C38H41ClN6O4/c1-24-19-33(41-21-27(24)23-45-18-4-3-13-34(45)38(48)49)37(47)42-30-11-7-9-28(25(30)2)29-10-8-12-31(35(29)39)43-36(46)32-15-14-26(20-40-32)22-44-16-5-6-17-44/h7-12,14-15,19-21,34H,3-6,13,16-18,22-23H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t34-/m0/s1
InChIKeyOWGRYQGRTWOFEY-UMSFTDKQSA-N
MW681.24 g/mol
LogP6.95
Rot. Bonds10

About (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135146310) has the molecular formula C38H41ClN6O4 and a molecular weight of 681.24 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID135146310
Molecular FormulaC38H41ClN6O4
Molecular Weight681.24 g/mol
Exact Mass680.29
IUPAC Name(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC5)cn4)c3Cl)c2C)ncc1CN1CCCC[C@H]1C(=O)O
InChIInChI=1S/C38H41ClN6O4/c1-24-19-33(41-21-27(24)23-45-18-4-3-13-34(45)38(48)49)37(47)42-30-11-7-9-28(25(30)2)29-10-8-12-31(35(29)39)43-36(46)32-15-14-26(20-40-32)22-44-16-5-6-17-44/h7-12,14-15,19-21,34H,3-6,13,16-18,22-23H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t34-/m0/s1
InChIKeyOWGRYQGRTWOFEY-UMSFTDKQSA-N
XLogP6.95
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.24
LogP ≤ 56.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]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-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135146310) is (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1cc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4ccc(CN5CCCC5)cn4)c3Cl)c2C)ncc1CN1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is OWGRYQGRTWOFEY-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H41ClN6O4/c1-24-19-33(41-21-27(24)23-45-18-4-3-13-34(45)38(48)49)37(47)42-30-11-7-9-28(25(30)2)29-10-8-12-31(35(29)39)43-36(46)32-15-14-26(20-40-32)22-44-16-5-6-17-44/h7-12,14-15,19-21,34H,3-6,13,16-18,22-23H2,1-2H3,(H,42,47)(H,43,46)(H,48,49)/t34-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 681.24 g/mol, XLogP of 6.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[2-chloro-3-[[5-(pyrrolidin-1-ylmethyl)pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).