(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C39H36Cl2N6O4 — CID 135147789

IUPAC(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C39H36Cl2N6O4/c1-22-28(4-2-5-29(22)38-45-33-16-23(15-31(40)36(33)51-38)18-46-12-9-26(20-46)39(49)50)30-6-3-7-32(34(30)41)44-37-35-25(8-11-42-37)14-24(17-43-35)19-47-13-10-27(48)21-47/h2-8,11,14-17,26-27,48H,9-10,12-13,18-21H2,1H3,(H,42,44)(H,49,50)/t26-,27-/m0/s1
InChIKeyDJPFLFPOZOFHGG-SVBPBHIXSA-N
MW723.66 g/mol
LogP7.94
Rot. Bonds9

About (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147789) has the molecular formula C39H36Cl2N6O4 and a molecular weight of 723.66 g/mol. Its IUPAC name is (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147789
Molecular FormulaC39H36Cl2N6O4
Molecular Weight723.66 g/mol
Exact Mass722.22
IUPAC Name(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)c1Cl
InChIInChI=1S/C39H36Cl2N6O4/c1-22-28(4-2-5-29(22)38-45-33-16-23(15-31(40)36(33)51-38)18-46-12-9-26(20-46)39(49)50)30-6-3-7-32(34(30)41)44-37-35-25(8-11-42-37)14-24(17-43-35)19-47-13-10-27(48)21-47/h2-8,11,14-17,26-27,48H,9-10,12-13,18-21H2,1H3,(H,42,44)(H,49,50)/t26-,27-/m0/s1
InChIKeyDJPFLFPOZOFHGG-SVBPBHIXSA-N
XLogP7.94
TPSA127.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-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-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147789) is (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)cccc1-c1cccc(Nc2nccc3cc(CN4CC[C@H](O)C4)cnc23)c1Cl.
What is the InChIKey of (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DJPFLFPOZOFHGG-SVBPBHIXSA-N. The full InChI is InChI=1S/C39H36Cl2N6O4/c1-22-28(4-2-5-29(22)38-45-33-16-23(15-31(40)36(33)51-38)18-46-12-9-26(20-46)39(49)50)30-6-3-7-32(34(30)41)44-37-35-25(8-11-42-37)14-24(17-43-35)19-47-13-10-27(48)21-47/h2-8,11,14-17,26-27,48H,9-10,12-13,18-21H2,1H3,(H,42,44)(H,49,50)/t26-,27-/m0/s1.
What are the key properties of (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 723.66 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-chloro-2-[3-[2-chloro-3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).