tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C30H37N3O5 — CID 21146302

IUPACtert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C30H37N3O5/c1-30(2,3)38-29(37)32-23(16-20-10-6-4-7-11-20)19-27(35)25(17-21-12-8-5-9-13-21)33-28(36)22-14-15-24(31)26(34)18-22/h4-15,18,23,25,27,34-35H,16-17,19,31H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyYZLFNZBHOOWAEL-UHFFFAOYSA-N
MW519.64 g/mol
LogP4.20
Rot. Bonds10

About tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 21146302) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID21146302
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Nametert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)c1ccc(N)c(O)c1
InChIInChI=1S/C30H37N3O5/c1-30(2,3)38-29(37)32-23(16-20-10-6-4-7-11-20)19-27(35)25(17-21-12-8-5-9-13-21)33-28(36)22-14-15-24(31)26(34)18-22/h4-15,18,23,25,27,34-35H,16-17,19,31H2,1-3H3,(H,32,37)(H,33,36)
InChIKeyYZLFNZBHOOWAEL-UHFFFAOYSA-N
XLogP4.20
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68792572
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
tert-butyl N-(5-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate;2,3-dihydroxybutanedioic acid
CID 19068494
(2R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 118431287
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-(6-amino-4-hydroxy-1,6-diphenylhexan-2-yl)carbamate
CID 18410258
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095
benzyl N-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 18758936
benzyl N-[(2S,4S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(1,3-thiazol-5-yl)hexan-2-yl]carbamate
CID 67764798
methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[(3-sulfamoylbenzoyl)amino]hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91374723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 21146302) is tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)c1ccc(N)c(O)c1.
What is the InChIKey of tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is YZLFNZBHOOWAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-30(2,3)38-29(37)32-23(16-20-10-6-4-7-11-20)19-27(35)25(17-21-12-8-5-9-13-21)33-28(36)22-14-15-24(31)26(34)18-22/h4-15,18,23,25,27,34-35H,16-17,19,31H2,1-3H3,(H,32,37)(H,33,36).
What are the key properties of tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 4.20, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(4-amino-3-hydroxybenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 21146302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).