benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

C31H39N5O4 — CID 140775214

IUPACbenzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2CCOC(C)(C)C)ccn1
InChIInChI=1S/C31H39N5O4/c1-7-12-25(35-30(38)39-21-23-13-10-9-11-14-23)26-19-24(15-16-32-26)28-27(34-29(37)22(3)8-2)20-33-36(28)17-18-40-31(4,5)6/h7-11,13-16,19-20,22,25H,1-2,12,17-18,21H2,3-6H3,(H,34,37)(H,35,38)/t22-,25+/m1/s1
InChIKeyQXFKVIFAPDUAGR-RDGATRHJSA-N
MW545.68 g/mol
LogP6.06
Rot. Bonds13

About benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate

benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (PubChem CID 140775214) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
PubChem CID140775214
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Namebenzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
SMILESC=CC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2CCOC(C)(C)C)ccn1
InChIInChI=1S/C31H39N5O4/c1-7-12-25(35-30(38)39-21-23-13-10-9-11-14-23)26-19-24(15-16-32-26)28-27(34-29(37)22(3)8-2)20-33-36(28)17-18-40-31(4,5)6/h7-11,13-16,19-20,22,25H,1-2,12,17-18,21H2,3-6H3,(H,34,37)(H,35,38)/t22-,25+/m1/s1
InChIKeyQXFKVIFAPDUAGR-RDGATRHJSA-N
XLogP6.06
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-[4-[1-(difluoromethyl)-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 131747019
tert-butyl N-[1-[4-[1-methyl-4-(2-propan-2-ylbut-3-enoylamino)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 123965117
tert-butyl N-[(1S)-1-[4-[4-(but-3-enoylamino)-1-(difluoromethyl)pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate
CID 118277226
1-[2-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-4-pyridinyl]but-3-enylcarbamic acid
CID 146371674
benzyl N-[1-[[5-fluoro-2-(2-methylbut-3-enoylamino)phenyl]methylamino]-1-oxopent-4-en-2-yl]carbamate
CID 134519966
1-[5-[1-methyl-4-(2-methylbut-3-enoylamino)pyrazol-5-yl]-3-pyridinyl]but-3-enylcarbamic acid
CID 146371710
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
tert-butyl 2-[(3S)-3-[4-(2,4-diaminophenyl)-2-pyridinyl]-3-(phenylmethoxycarbonylamino)propoxy]acetate
CID 140649387
(2R)-2-methyl-N-(1-methyl-5-pyridin-4-ylpyrazol-4-yl)but-3-enamide
CID 175861442
benzyl N-(6-methyl-5-oxohept-1-en-4-yl)carbamate
CID 10956741
benzyl N-[(1S)-1-[3-[(2R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]but-3-enyl]carbamate
CID 126507683
benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate (CID 140775214) is benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is C=CC[C@H](NC(=O)OCc1ccccc1)c1cc(-c2c(NC(=O)[C@H](C)C=C)cnn2CCOC(C)(C)C)ccn1.
What is the InChIKey of benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
The InChIKey is QXFKVIFAPDUAGR-RDGATRHJSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-7-12-25(35-30(38)39-21-23-13-10-9-11-14-23)26-19-24(15-16-32-26)28-27(34-29(37)22(3)8-2)20-33-36(28)17-18-40-31(4,5)6/h7-11,13-16,19-20,22,25H,1-2,12,17-18,21H2,3-6H3,(H,34,37)(H,35,38)/t22-,25+/m1/s1.
What are the key properties of benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate?
benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate has a molecular weight of 545.68 g/mol, XLogP of 6.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-[4-[4-[[(2R)-2-methylbut-3-enoyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrazol-5-yl]-2-pyridinyl]but-3-enyl]carbamate is sourced from PubChem (CID 140775214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).