(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid

C23H30N6O5 — CID 68651451

IUPAC(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C23H30N6O5/c1-23(2,3)34-21(31)26-11-14-6-4-7-15(10-14)17-12-25-19(24)18(28-17)20(30)27-16-8-5-9-29(13-16)22(32)33/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H2,24,25)(H,26,31)(H,27,30)(H,32,33)/t16-/m0/s1
InChIKeyGOIYLPGSHLXCPQ-INIZCTEOSA-N
MW470.53 g/mol
LogP2.62
Rot. Bonds5

About (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 68651451) has the molecular formula C23H30N6O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID68651451
Molecular FormulaC23H30N6O5
Molecular Weight470.53 g/mol
Exact Mass470.23
IUPAC Name(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C23H30N6O5/c1-23(2,3)34-21(31)26-11-14-6-4-7-15(10-14)17-12-25-19(24)18(28-17)20(30)27-16-8-5-9-29(13-16)22(32)33/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H2,24,25)(H,26,31)(H,27,30)(H,32,33)/t16-/m0/s1
InChIKeyGOIYLPGSHLXCPQ-INIZCTEOSA-N
XLogP2.62
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (3S)-3-[[3-amino-6-[3-[[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
CID 71102819
(3S)-3-[[3-amino-6-(3-methoxycarbonylphenyl)pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68651226
(3S)-3-[[3-amino-6-[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylic acid
CID 68803768
tert-butyl 4-[[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 68651679
tert-butyl 3-[[3-amino-6-[3-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamoyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylate
CID 68650338
3-amino-6-[3-(benzylcarbamoyl)phenyl]-N-[(3S)-1-ethylpyrrolidin-3-yl]pyrazine-2-carboxamide
CID 68650566
N-[[3-[5-amino-6-[[(3S)-piperidin-3-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 68651764
3-amino-N-[2-[[3-amino-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carbonyl]amino]cyclohexyl]-6-[3-(benzylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 68650751
N-[[3-[5-amino-6-[[(3S)-piperidin-3-yl]carbamoyl]pyrazin-2-yl]phenyl]methyl]-1,2-oxazole-5-carboxamide
CID 68651801
3-amino-6-[3-[(3,5-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68651270
3-amino-6-[3-[(3,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-[(3S)-piperidin-3-yl]pyrazine-2-carboxamide
CID 68652015
tert-butyl (3S)-3-[[3-amino-6-[3-[[(1R)-2,3-dihydro-1H-inden-1-yl]sulfamoyl]phenyl]pyrazine-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 68651698

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 68651451) is (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)NCc1cccc(-c2cnc(N)c(C(=O)N[C@H]3CCCN(C(=O)O)C3)n2)c1.
What is the InChIKey of (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is GOIYLPGSHLXCPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N6O5/c1-23(2,3)34-21(31)26-11-14-6-4-7-15(10-14)17-12-25-19(24)18(28-17)20(30)27-16-8-5-9-29(13-16)22(32)33/h4,6-7,10,12,16H,5,8-9,11,13H2,1-3H3,(H2,24,25)(H,26,31)(H,27,30)(H,32,33)/t16-/m0/s1.
What are the key properties of (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-amino-6-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazine-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 68651451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).