(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C39H36Cl2N4O5 — CID 135147916

IUPAC(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](O)C4)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C39H36Cl2N4O5/c1-21-27(5-3-7-29(21)37-42-33-15-23(13-31(40)35(33)49-37)17-44-11-9-25(19-44)39(47)48)28-6-4-8-30(22(28)2)38-43-34-16-24(14-32(41)36(34)50-38)18-45-12-10-26(46)20-45/h3-8,13-16,25-26,46H,9-12,17-20H2,1-2H3,(H,47,48)/t25-,26-/m0/s1
InChIKeyNHQGCNGPRDNSFG-UIOOFZCWSA-N
MW711.65 g/mol
LogP8.37
Rot. Bonds8

About (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147916) has the molecular formula C39H36Cl2N4O5 and a molecular weight of 711.65 g/mol. Its IUPAC name is (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147916
Molecular FormulaC39H36Cl2N4O5
Molecular Weight711.65 g/mol
Exact Mass710.21
IUPAC Name(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](O)C4)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C39H36Cl2N4O5/c1-21-27(5-3-7-29(21)37-42-33-15-23(13-31(40)35(33)49-37)17-44-11-9-25(19-44)39(47)48)28-6-4-8-30(22(28)2)38-43-34-16-24(14-32(41)36(34)50-38)18-45-12-10-26(46)20-45/h3-8,13-16,25-26,46H,9-12,17-20H2,1-2H3,(H,47,48)/t25-,26-/m0/s1
InChIKeyNHQGCNGPRDNSFG-UIOOFZCWSA-N
XLogP8.37
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.65
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147916) is (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@H](O)C4)cc(Cl)c3o2)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NHQGCNGPRDNSFG-UIOOFZCWSA-N. The full InChI is InChI=1S/C39H36Cl2N4O5/c1-21-27(5-3-7-29(21)37-42-33-15-23(13-31(40)35(33)49-37)17-44-11-9-25(19-44)39(47)48)28-6-4-8-30(22(28)2)38-43-34-16-24(14-32(41)36(34)50-38)18-45-12-10-26(46)20-45/h3-8,13-16,25-26,46H,9-12,17-20H2,1-2H3,(H,47,48)/t25-,26-/m0/s1.
What are the key properties of (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 711.65 g/mol, XLogP of 8.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-chloro-2-[3-[3-[7-chloro-5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).