tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate

C26H38N4O3 — CID 18426578

IUPACtert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(N2CCCC2)cc1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)33-25(32)28-30(19-24(31)23(27)17-20-9-5-4-6-10-20)18-21-11-13-22(14-12-21)29-15-7-8-16-29/h4-6,9-14,23-24,31H,7-8,15-19,27H2,1-3H3,(H,28,32)
InChIKeyMSODUQXNRNDYJD-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.46
Rot. Bonds9

About tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate

tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate (PubChem CID 18426578) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
PubChem CID18426578
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nametert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccc(N2CCCC2)cc1)CC(O)C(N)Cc1ccccc1
InChIInChI=1S/C26H38N4O3/c1-26(2,3)33-25(32)28-30(19-24(31)23(27)17-20-9-5-4-6-10-20)18-21-11-13-22(14-12-21)29-15-7-8-16-29/h4-6,9-14,23-24,31H,7-8,15-19,27H2,1-3H3,(H,28,32)
InChIKeyMSODUQXNRNDYJD-UHFFFAOYSA-N
XLogP3.46
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrazin-2-ylphenyl)methyl]amino]carbamate
CID 18369087
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrrolidin-1-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 23382071
methyl N-[(2S,3S)-1-[[3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-[(4-pyrrolidin-1-ylphenyl)methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 70106628
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
[(2S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68686494
methyl N-[(2S,3S)-1-[2-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-benzylhydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 91460602
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)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]carbamate
CID 10840771
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
CID 89390063
CID 89390063
methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate (CID 18426578) is tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate is CC(C)(C)OC(=O)NN(Cc1ccc(N2CCCC2)cc1)CC(O)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate?
The InChIKey is MSODUQXNRNDYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-26(2,3)33-25(32)28-30(19-24(31)23(27)17-20-9-5-4-6-10-20)18-21-11-13-22(14-12-21)29-15-7-8-16-29/h4-6,9-14,23-24,31H,7-8,15-19,27H2,1-3H3,(H,28,32).
What are the key properties of tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate?
tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate has a molecular weight of 454.62 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-2-hydroxy-4-phenylbutyl)-[(4-pyrrolidin-1-ylphenyl)methyl]amino]carbamate is sourced from PubChem (CID 18426578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).