(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C33H31ClN4O4 — CID 135147876

IUPAC(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C33H31ClN4O4/c1-18-22(5-3-7-24(18)31-37-28-15-35-11-9-29(28)41-31)23-6-4-8-25(19(23)2)32-36-27-14-20(13-26(34)30(27)42-32)16-38-12-10-21(17-38)33(39)40/h3-8,13-14,21,35H,9-12,15-17H2,1-2H3,(H,39,40)/t21-/m0/s1
InChIKeyUNLIAVPIYNIZAA-NRFANRHFSA-N
MW583.09 g/mol
LogP6.64
Rot. Bonds6

About (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147876) has the molecular formula C33H31ClN4O4 and a molecular weight of 583.09 g/mol. Its IUPAC name is (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147876
Molecular FormulaC33H31ClN4O4
Molecular Weight583.09 g/mol
Exact Mass582.20
IUPAC Name(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C
InChIInChI=1S/C33H31ClN4O4/c1-18-22(5-3-7-24(18)31-37-28-15-35-11-9-29(28)41-31)23-6-4-8-25(19(23)2)32-36-27-14-20(13-26(34)30(27)42-32)16-38-12-10-21(17-38)33(39)40/h3-8,13-14,21,35H,9-12,15-17H2,1-2H3,(H,39,40)/t21-/m0/s1
InChIKeyUNLIAVPIYNIZAA-NRFANRHFSA-N
XLogP6.64
TPSA104.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.09
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-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-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147876) is (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CCNC3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(Cl)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UNLIAVPIYNIZAA-NRFANRHFSA-N. The full InChI is InChI=1S/C33H31ClN4O4/c1-18-22(5-3-7-24(18)31-37-28-15-35-11-9-29(28)41-31)23-6-4-8-25(19(23)2)32-36-27-14-20(13-26(34)30(27)42-32)16-38-12-10-21(17-38)33(39)40/h3-8,13-14,21,35H,9-12,15-17H2,1-2H3,(H,39,40)/t21-/m0/s1.
What are the key properties of (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 583.09 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-chloro-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).