tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate

C26H33N5O3 — CID 18369087

IUPACtert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(-c2cnccn2)cc1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-26(2,3)34-25(33)30-31(18-24(32)22(27)15-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)23-16-28-13-14-29-23/h4-14,16,22,24,32H,15,17-18,27H2,1-3H3,(H,30,33)
InChIKeyCPTVPQLDUQACSH-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.32
Rot. Bonds9

About tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate

tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate (PubChem CID 18369087) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
PubChem CID18369087
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Nametert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(-c2cnccn2)cc1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C26H33N5O3/c1-26(2,3)34-25(33)30-31(18-24(32)22(27)15-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)23-16-28-13-14-29-23/h4-14,16,22,24,32H,15,17-18,27H2,1-3H3,(H,30,33)
InChIKeyCPTVPQLDUQACSH-UHFFFAOYSA-N
XLogP3.32
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[(4-pyridin-3-ylphenyl)methyl]amino]carbamate
CID 22940485
tert-butyl N-[[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-[[4-(1,2,4-triazol-4-yl)phenyl]methyl]amino]carbamate
CID 23382081
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 137398854
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
CID 18426578
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
CID 10840771
tert-butyl N-[[(2S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 144517102
tert-butyl N-[[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-[(4-pyridin-2-ylphenyl)methyl]amino]carbamate
CID 10841739
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-pyrazin-2-ylphenyl)propanoate
CID 18660602
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-4-[(4-hydroxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-1-phenylbutan-2-yl]carbamate
CID 57249133
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
methyl N-[(2S)-1-[2-[(2R,3R)-2-hydroxy-3-[[(2R)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90944682

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate (CID 18369087) is tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(-c2cnccn2)cc1)CC(O)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate?
The InChIKey is CPTVPQLDUQACSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-26(2,3)34-25(33)30-31(18-24(32)22(27)15-19-7-5-4-6-8-19)17-20-9-11-21(12-10-20)23-16-28-13-14-29-23/h4-14,16,22,24,32H,15,17-18,27H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate?
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate has a molecular weight of 463.58 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 18369087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).