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

C38H37Cl2N5O5 — CID 135148498

IUPAC(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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(CN3CC[C@H](O)C3)cn2)c1Cl
InChIInChI=1S/C38H37Cl2N5O5/c1-22-26(28-8-5-9-30(34(28)40)42-36(47)31-12-11-23(18-41-31)19-44-15-13-25(46)21-44)6-4-7-27(22)37-43-32-17-24(16-29(39)35(32)50-37)20-45-14-3-2-10-33(45)38(48)49/h4-9,11-12,16-18,25,33,46H,2-3,10,13-15,19-21H2,1H3,(H,42,47)(H,48,49)/t25-,33-/m0/s1
InChIKeyPPQNSBSQNJLJBJ-JQJBXXCASA-N
MW714.65 g/mol
LogP7.43
Rot. Bonds9

About (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (PubChem CID 135148498) has the molecular formula C38H37Cl2N5O5 and a molecular weight of 714.65 g/mol. Its IUPAC name is (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
PubChem CID135148498
Molecular FormulaC38H37Cl2N5O5
Molecular Weight714.65 g/mol
Exact Mass713.22
IUPAC Name(2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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(CN3CC[C@H](O)C3)cn2)c1Cl
InChIInChI=1S/C38H37Cl2N5O5/c1-22-26(28-8-5-9-30(34(28)40)42-36(47)31-12-11-23(18-41-31)19-44-15-13-25(46)21-44)6-4-7-27(22)37-43-32-17-24(16-29(39)35(32)50-37)20-45-14-3-2-10-33(45)38(48)49/h4-9,11-12,16-18,25,33,46H,2-3,10,13-15,19-21H2,1H3,(H,42,47)(H,48,49)/t25-,33-/m0/s1
InChIKeyPPQNSBSQNJLJBJ-JQJBXXCASA-N
XLogP7.43
TPSA132.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 57.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid (CID 135148498) is (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]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(CN3CC[C@H](O)C3)cn2)c1Cl.
What is the InChIKey of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid?
The InChIKey is PPQNSBSQNJLJBJ-JQJBXXCASA-N. The full InChI is InChI=1S/C38H37Cl2N5O5/c1-22-26(28-8-5-9-30(34(28)40)42-36(47)31-12-11-23(18-41-31)19-44-15-13-25(46)21-44)6-4-7-27(22)37-43-32-17-24(16-29(39)35(32)50-37)20-45-14-3-2-10-33(45)38(48)49/h4-9,11-12,16-18,25,33,46H,2-3,10,13-15,19-21H2,1H3,(H,42,47)(H,48,49)/t25-,33-/m0/s1.
What are the key properties of (2S)-1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid has a molecular weight of 714.65 g/mol, XLogP of 7.43, 9 rotatable bonds, 3 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-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135148498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).