tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate

C27H39N3O6 — CID 67669768

IUPACtert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(NCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O6/c1-26(2,3)35-24(33)29-22(16-19-10-8-7-9-11-19)23(32)18-30(25(34)36-27(4,5)6)28-17-20-12-14-21(31)15-13-20/h7-15,22-23,28,31-32H,16-18H2,1-6H3,(H,29,33)
InChIKeyMHVGXKFCXOAGKQ-UHFFFAOYSA-N
MW501.62 g/mol
LogP4.13
Rot. Bonds9

About tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate

tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate (PubChem CID 67669768) has the molecular formula C27H39N3O6 and a molecular weight of 501.62 g/mol. Its IUPAC name is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
PubChem CID67669768
Molecular FormulaC27H39N3O6
Molecular Weight501.62 g/mol
Exact Mass501.28
IUPAC Nametert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(NCc1ccc(O)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H39N3O6/c1-26(2,3)35-24(33)29-22(16-19-10-8-7-9-11-19)23(32)18-30(25(34)36-27(4,5)6)28-17-20-12-14-21(31)15-13-20/h7-15,22-23,28,31-32H,16-18H2,1-6H3,(H,29,33)
InChIKeyMHVGXKFCXOAGKQ-UHFFFAOYSA-N
XLogP4.13
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(benzylamino)-N-[(2S,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butyl]carbamate
CID 67671649
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-pyridin-2-ylphenyl)methylamino]carbamate
CID 69022995
tert-butyl N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(benzylamino)carbamate
CID 67669797
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(3S)-5-(benzylamino)-4,4-difluoro-3-hydroxy-1-(4-hydroxyphenyl)-5-oxopentan-2-yl]carbamate
CID 67767698
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-[(2S,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate (CID 67669768) is tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)CN(NCc1ccc(O)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate?
The InChIKey is MHVGXKFCXOAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O6/c1-26(2,3)35-24(33)29-22(16-19-10-8-7-9-11-19)23(32)18-30(25(34)36-27(4,5)6)28-17-20-12-14-21(31)15-13-20/h7-15,22-23,28,31-32H,16-18H2,1-6H3,(H,29,33).
What are the key properties of tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate?
tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate has a molecular weight of 501.62 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-N-[(4-hydroxyphenyl)methylamino]carbamate is sourced from PubChem (CID 67669768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).