tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate

C30H38N4O6 — CID 90385243

IUPACtert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate
SMILESCOc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H38N4O6/c1-29(2,3)39-27(36)33-24(16-13-20-11-9-8-10-12-20)26(35)32-22-14-15-23(25(17-22)38-7)21-18-31-34(19-21)28(37)40-30(4,5)6/h8-12,14-15,17-19,24H,13,16H2,1-7H3,(H,32,35)(H,33,36)/t24-/m1/s1
InChIKeySRENKNVSYYPMBT-XMMPIXPASA-N
MW550.66 g/mol
LogP5.81
Rot. Bonds8

About tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate

tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate (PubChem CID 90385243) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate
PubChem CID90385243
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Nametert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate
SMILESCOc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C30H38N4O6/c1-29(2,3)39-27(36)33-24(16-13-20-11-9-8-10-12-20)26(35)32-22-14-15-23(25(17-22)38-7)21-18-31-34(19-21)28(37)40-30(4,5)6/h8-12,14-15,17-19,24H,13,16H2,1-7H3,(H,32,35)(H,33,36)/t24-/m1/s1
InChIKeySRENKNVSYYPMBT-XMMPIXPASA-N
XLogP5.81
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
CID 71490875
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
CID 14304942
4-[3-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]phenyl]butanoic acid
CID 155188557
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[1-[4-[(5-methylidene-3-oxo-1,4,6,6a-tetrahydrocyclopenta[c]furan-3a-yl)methyl]anilino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 142038077
4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoic acid
CID 90092725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate (CID 90385243) is tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate is COc1cc(NC(=O)[C@@H](CCc2ccccc2)NC(=O)OC(C)(C)C)ccc1-c1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate?
The InChIKey is SRENKNVSYYPMBT-XMMPIXPASA-N. The full InChI is InChI=1S/C30H38N4O6/c1-29(2,3)39-27(36)33-24(16-13-20-11-9-8-10-12-20)26(35)32-22-14-15-23(25(17-22)38-7)21-18-31-34(19-21)28(37)40-30(4,5)6/h8-12,14-15,17-19,24H,13,16H2,1-7H3,(H,32,35)(H,33,36)/t24-/m1/s1.
What are the key properties of tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate has a molecular weight of 550.66 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 90385243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).