(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid

C40H40N6O6 — CID 135147929

IUPAC(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CCCC[C@H]2C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H40N6O6/c1-23-28(7-5-9-30(23)38-43-33-20-46(21-35(33)51-38)36(48)22-45-13-4-3-11-34(45)40(49)50)29-8-6-10-31(24(29)2)39-42-32-16-25(15-26(17-41)37(32)52-39)18-44-14-12-27(47)19-44/h5-10,15-16,27,34,47H,3-4,11-14,18-22H2,1-2H3,(H,49,50)/t27-,34+/m1/s1
InChIKeySHPIIIHAPMZJEP-YJNPBZNESA-N
MW700.80 g/mol
LogP5.65
Rot. Bonds8

About (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid

(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid (PubChem CID 135147929) has the molecular formula C40H40N6O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid
PubChem CID135147929
Molecular FormulaC40H40N6O6
Molecular Weight700.80 g/mol
Exact Mass700.30
IUPAC Name(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CCCC[C@H]2C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H40N6O6/c1-23-28(7-5-9-30(23)38-43-33-20-46(21-35(33)51-38)36(48)22-45-13-4-3-11-34(45)40(49)50)29-8-6-10-31(24(29)2)39-42-32-16-25(15-26(17-41)37(32)52-39)18-44-14-12-27(47)19-44/h5-10,15-16,27,34,47H,3-4,11-14,18-22H2,1-2H3,(H,49,50)/t27-,34+/m1/s1
InChIKeySHPIIIHAPMZJEP-YJNPBZNESA-N
XLogP5.65
TPSA160.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid (CID 135147929) is (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN2CCCC[C@H]2C(=O)O)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid?
The InChIKey is SHPIIIHAPMZJEP-YJNPBZNESA-N. The full InChI is InChI=1S/C40H40N6O6/c1-23-28(7-5-9-30(23)38-43-33-20-46(21-35(33)51-38)36(48)22-45-13-4-3-11-34(45)40(49)50)29-8-6-10-31(24(29)2)39-42-32-16-25(15-26(17-41)37(32)52-39)18-44-14-12-27(47)19-44/h5-10,15-16,27,34,47H,3-4,11-14,18-22H2,1-2H3,(H,49,50)/t27-,34+/m1/s1.
What are the key properties of (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid?
(2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid has a molecular weight of 700.80 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-[3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 135147929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).