3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C30H38N6O6 — CID 66713027

IUPAC3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(N3CC4C(C3)C4C(=O)O)nc(-c3ccccc3)n2)C(C)C)CC1
InChIInChI=1S/C30H38N6O6/c1-4-14-42-30(41)35-12-10-34(11-13-35)28(38)25(18(2)3)33-27(37)22-15-23(32-26(31-22)19-8-6-5-7-9-19)36-16-20-21(17-36)24(20)29(39)40/h5-9,15,18,20-21,24-25H,4,10-14,16-17H2,1-3H3,(H,33,37)(H,39,40)/t20?,21?,24?,25-/m0/s1
InChIKeyUIOXRLVTSGAVNV-OYMZZIEQSA-N
MW578.67 g/mol
LogP2.36
Rot. Bonds9

About 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 66713027) has the molecular formula C30H38N6O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-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-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID66713027
Molecular FormulaC30H38N6O6
Molecular Weight578.67 g/mol
Exact Mass578.29
IUPAC Name3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(N3CC4C(C3)C4C(=O)O)nc(-c3ccccc3)n2)C(C)C)CC1
InChIInChI=1S/C30H38N6O6/c1-4-14-42-30(41)35-12-10-34(11-13-35)28(38)25(18(2)3)33-27(37)22-15-23(32-26(31-22)19-8-6-5-7-9-19)36-16-20-21(17-36)24(20)29(39)40/h5-9,15,18,20-21,24-25H,4,10-14,16-17H2,1-3H3,(H,33,37)(H,39,40)/t20?,21?,24?,25-/m0/s1
InChIKeyUIOXRLVTSGAVNV-OYMZZIEQSA-N
XLogP2.36
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.67
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

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Related Compounds

3-[6-[[(2S)-1-(4-butoxycarbonylpiperazin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 66713030
butyl 4-[2-[(6-chloro-2-phenylpyrimidine-4-carbonyl)amino]-3-methylbutanoyl]piperazine-1-carboxylate
CID 87120301
ethyl (1R,5S)-3-[6-[[(2R)-3-[bis(ethoxycarbonyloxymethoxy)phosphoryl]-1-(4-butoxycarbonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89043830
bis(ethoxycarbonyloxy)methoxy-[(2R)-3-(4-butoxycarbonylpiperazin-1-yl)-2-[[6-[(1R,5S)-6-ethoxycarbonyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]-oxophosphanium
CID 66712763
(4S)-4-[[6-[4-(diethylcarbamoyl)piperidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxo-5-(4-pentoxycarbonylpiperazin-1-yl)pentanoic acid
CID 45139236
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
butyl 4-[(2S)-4-(oxo-λ5-phosphanylidyne)-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoyl]piperazine-1-carboxylate
CID 141235640
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
[(1R)-3-(4-butoxycarbonylpiperazin-1-yl)-1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-3-oxopropyl]phosphonic acid
CID 123617386
butyl 4-[(2S)-2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-(oxo-λ5-phosphanylidyne)pentanoyl]piperazine-1-carboxylate
CID 141235619

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-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-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 66713027) is 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-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-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-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-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is CCCOC(=O)N1CCN(C(=O)[C@@H](NC(=O)c2cc(N3CC4C(C3)C4C(=O)O)nc(-c3ccccc3)n2)C(C)C)CC1.
What is the InChIKey of 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is UIOXRLVTSGAVNV-OYMZZIEQSA-N. The full InChI is InChI=1S/C30H38N6O6/c1-4-14-42-30(41)35-12-10-34(11-13-35)28(38)25(18(2)3)33-27(37)22-15-23(32-26(31-22)19-8-6-5-7-9-19)36-16-20-21(17-36)24(20)29(39)40/h5-9,15,18,20-21,24-25H,4,10-14,16-17H2,1-3H3,(H,33,37)(H,39,40)/t20?,21?,24?,25-/m0/s1.
What are the key properties of 3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
3-[6-[[(2S)-3-methyl-1-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 578.67 g/mol, XLogP of 2.36, 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-oxo-1-(4-propoxycarbonylpiperazin-1-yl)butan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 66713027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).