(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid

C23H36N6O6 — CID 70087935

IUPAC(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCn3nc(C(=O)NC[C@](C)(N)C(=O)O)cc3C2=O)CC1
InChIInChI=1S/C23H36N6O6/c1-22(2,3)35-21(34)28-9-6-15(7-10-28)5-8-27-11-12-29-17(19(27)31)13-16(26-29)18(30)25-14-23(4,24)20(32)33/h13,15H,5-12,14,24H2,1-4H3,(H,25,30)(H,32,33)/t23-/m0/s1
InChIKeyFBRPQFCLPTUCDB-QHCPKHFHSA-N
MW492.58 g/mol
LogP0.91
Rot. Bonds7

About (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid

(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid (PubChem CID 70087935) has the molecular formula C23H36N6O6 and a molecular weight of 492.58 g/mol. Its IUPAC name is (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid
PubChem CID70087935
Molecular FormulaC23H36N6O6
Molecular Weight492.58 g/mol
Exact Mass492.27
IUPAC Name(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCN2CCn3nc(C(=O)NC[C@](C)(N)C(=O)O)cc3C2=O)CC1
InChIInChI=1S/C23H36N6O6/c1-22(2,3)35-21(34)28-9-6-15(7-10-28)5-8-27-11-12-29-17(19(27)31)13-16(26-29)18(30)25-14-23(4,24)20(32)33/h13,15H,5-12,14,24H2,1-4H3,(H,25,30)(H,32,33)/t23-/m0/s1
InChIKeyFBRPQFCLPTUCDB-QHCPKHFHSA-N
XLogP0.91
TPSA160.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]amino]propanoic acid
CID 70087010
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 131696389
tert-butyl 4-[[(6-chloroquinoline-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 155391643
tert-butyl 4-[2-(3-bromo-5-methoxycarbonylpyrazol-1-yl)ethyl]piperidine-1-carboxylate
CID 169408101
tert-butyl 4-[2-[4-(4-methylsulfonylphenyl)-2-oxopiperazin-1-yl]ethyl]piperidine-1-carboxylate
CID 15949571
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-(3-pyridin-4-ylprop-2-enyl)piperidine-1-carboxylate
CID 66673725
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]piperidine-1-carboxylate
CID 15947415
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
5-benzyl-2-(4-benzylpiperidine-1-carbonyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 46077097
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid (CID 70087935) is (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCN2CCn3nc(C(=O)NC[C@](C)(N)C(=O)O)cc3C2=O)CC1.
What is the InChIKey of (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid?
The InChIKey is FBRPQFCLPTUCDB-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H36N6O6/c1-22(2,3)35-21(34)28-9-6-15(7-10-28)5-8-27-11-12-29-17(19(27)31)13-16(26-29)18(30)25-14-23(4,24)20(32)33/h13,15H,5-12,14,24H2,1-4H3,(H,25,30)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid?
(2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid has a molecular weight of 492.58 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-methyl-3-[[5-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70087935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).