3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C35H40N6O6 — CID 66713136

IUPAC3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1cc(N2CC3C(C2)C3C(=O)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C35H40N6O6/c1-21(2)30(33(43)39-14-15-41(22(3)17-39)35(46)47-20-23-10-6-4-7-11-23)38-32(42)27-16-28(37-31(36-27)24-12-8-5-9-13-24)40-18-25-26(19-40)29(25)34(44)45/h4-13,16,21-22,25-26,29-30H,14-15,17-20H2,1-3H3,(H,38,42)(H,44,45)/t22-,25?,26?,29?,30+/m1/s1
InChIKeyBSTFDQJYWOTHLS-GKSCBZNBSA-N
MW640.74 g/mol
LogP3.53
Rot. Bonds9

About 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66713136) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID66713136
Molecular FormulaC35H40N6O6
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Name3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCC(C)[C@H](NC(=O)c1cc(N2CC3C(C2)C3C(=O)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1
InChIInChI=1S/C35H40N6O6/c1-21(2)30(33(43)39-14-15-41(22(3)17-39)35(46)47-20-23-10-6-4-7-11-23)38-32(42)27-16-28(37-31(36-27)24-12-8-5-9-13-24)40-18-25-26(19-40)29(25)34(44)45/h4-13,16,21-22,25-26,29-30H,14-15,17-20H2,1-3H3,(H,38,42)(H,44,45)/t22-,25?,26?,29?,30+/m1/s1
InChIKeyBSTFDQJYWOTHLS-GKSCBZNBSA-N
XLogP3.53
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 66713136) is 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CC(C)[C@H](NC(=O)c1cc(N2CC3C(C2)C3C(=O)O)nc(-c2ccccc2)n1)C(=O)N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1.
What is the InChIKey of 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is BSTFDQJYWOTHLS-GKSCBZNBSA-N. The full InChI is InChI=1S/C35H40N6O6/c1-21(2)30(33(43)39-14-15-41(22(3)17-39)35(46)47-20-23-10-6-4-7-11-23)38-32(42)27-16-28(37-31(36-27)24-12-8-5-9-13-24)40-18-25-26(19-40)29(25)34(44)45/h4-13,16,21-22,25-26,29-30H,14-15,17-20H2,1-3H3,(H,38,42)(H,44,45)/t22-,25?,26?,29?,30+/m1/s1.
What are the key properties of 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 640.74 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2S)-3-methyl-1-[(3R)-3-methyl-4-phenylmethoxycarbonylpiperazin-1-yl]-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66713136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).