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

C35H37ClN6O5 — CID 135146335

IUPAC(2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C35H37ClN6O5/c1-22-25(26-7-5-9-28(32(26)36)41-34(45)29-13-11-23(19-38-29)18-37-15-17-43)6-4-8-27(22)40-33(44)30-14-12-24(20-39-30)21-42-16-3-2-10-31(42)35(46)47/h4-9,11-14,19-20,31,37,43H,2-3,10,15-18,21H2,1H3,(H,40,44)(H,41,45)(H,46,47)/t31-/m0/s1
InChIKeyARUCOIZTOSXPSJ-HKBQPEDESA-N
MW657.17 g/mol
LogP5.13
Rot. Bonds12

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

(2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (PubChem CID 135146335) has the molecular formula C35H37ClN6O5 and a molecular weight of 657.17 g/mol. Its IUPAC name is (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
PubChem CID135146335
Molecular FormulaC35H37ClN6O5
Molecular Weight657.17 g/mol
Exact Mass656.25
IUPAC Name(2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C35H37ClN6O5/c1-22-25(26-7-5-9-28(32(26)36)41-34(45)29-13-11-23(19-38-29)18-37-15-17-43)6-4-8-27(22)40-33(44)30-14-12-24(20-39-30)21-42-16-3-2-10-31(42)35(46)47/h4-9,11-14,19-20,31,37,43H,2-3,10,15-18,21H2,1H3,(H,40,44)(H,41,45)(H,46,47)/t31-/m0/s1
InChIKeyARUCOIZTOSXPSJ-HKBQPEDESA-N
XLogP5.13
TPSA156.78 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 55.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-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-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid (CID 135146335) is (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is Cc1c(NC(=O)c2ccc(CN3CCCC[C@H]3C(=O)O)cn2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl.
What is the InChIKey of (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is ARUCOIZTOSXPSJ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37ClN6O5/c1-22-25(26-7-5-9-28(32(26)36)41-34(45)29-13-11-23(19-38-29)18-37-15-17-43)6-4-8-27(22)40-33(44)30-14-12-24(20-39-30)21-42-16-3-2-10-31(42)35(46)47/h4-9,11-14,19-20,31,37,43H,2-3,10,15-18,21H2,1H3,(H,40,44)(H,41,45)(H,46,47)/t31-/m0/s1.
What are the key properties of (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 657.17 g/mol, XLogP of 5.13, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-[[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135146335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).