(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

C36H35Cl2N5O5 — CID 135148063

IUPAC(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C36H35Cl2N5O5/c1-21-24(26-8-5-9-28(32(26)38)41-34(45)29-12-11-22(19-40-29)18-39-13-15-44)6-4-7-25(21)35-42-30-17-23(16-27(37)33(30)48-35)20-43-14-3-2-10-31(43)36(46)47/h4-9,11-12,16-17,19,31,39,44H,2-3,10,13-15,18,20H2,1H3,(H,41,45)(H,46,47)/t31-/m0/s1
InChIKeyHRCYHLZZZCKHJI-HKBQPEDESA-N
MW688.61 g/mol
LogP6.95
Rot. Bonds11

About (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid

(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 135148063) has the molecular formula C36H35Cl2N5O5 and a molecular weight of 688.61 g/mol. Its IUPAC name is (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID135148063
Molecular FormulaC36H35Cl2N5O5
Molecular Weight688.61 g/mol
Exact Mass687.20
IUPAC Name(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl
InChIInChI=1S/C36H35Cl2N5O5/c1-21-24(26-8-5-9-28(32(26)38)41-34(45)29-12-11-22(19-40-29)18-39-13-15-44)6-4-7-25(21)35-42-30-17-23(16-27(37)33(30)48-35)20-43-14-3-2-10-31(43)36(46)47/h4-9,11-12,16-17,19,31,39,44H,2-3,10,13-15,18,20H2,1H3,(H,41,45)(H,46,47)/t31-/m0/s1
InChIKeyHRCYHLZZZCKHJI-HKBQPEDESA-N
XLogP6.95
TPSA140.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.61
LogP ≤ 56.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 135148063) is (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCCC[C@H]4C(=O)O)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2ccc(CNCCO)cn2)c1Cl.
What is the InChIKey of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is HRCYHLZZZCKHJI-HKBQPEDESA-N. The full InChI is InChI=1S/C36H35Cl2N5O5/c1-21-24(26-8-5-9-28(32(26)38)41-34(45)29-12-11-22(19-40-29)18-39-13-15-44)6-4-7-25(21)35-42-30-17-23(16-27(37)33(30)48-35)20-43-14-3-2-10-31(43)36(46)47/h4-9,11-12,16-17,19,31,39,44H,2-3,10,13-15,18,20H2,1H3,(H,41,45)(H,46,47)/t31-/m0/s1.
What are the key properties of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 688.61 g/mol, XLogP of 6.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[(2-hydroxyethylamino)methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135148063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).