tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

C30H38N4O6 — CID 91198929

IUPACtert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)COc1ccccc1)[C@H](CO)Cc1ccc(NC(=O)Nc2cccc(N)c2)cc1
InChIInChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)34(18-26(36)20-39-27-10-5-4-6-11-27)25(19-35)16-21-12-14-23(15-13-21)32-28(37)33-24-9-7-8-22(31)17-24/h4-15,17,25-26,35-36H,16,18-20,31H2,1-3H3,(H2,32,33,37)/t25-,26?/m0/s1
InChIKeyWUJHFRKQPFHZET-PMCHYTPCSA-N
MW550.66 g/mol
LogP4.49
Rot. Bonds11

About tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate

tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (PubChem CID 91198929) has the molecular formula C30H38N4O6 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
PubChem CID91198929
Molecular FormulaC30H38N4O6
Molecular Weight550.66 g/mol
Exact Mass550.28
IUPAC Nametert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC(O)COc1ccccc1)[C@H](CO)Cc1ccc(NC(=O)Nc2cccc(N)c2)cc1
InChIInChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)34(18-26(36)20-39-27-10-5-4-6-11-27)25(19-35)16-21-12-14-23(15-13-21)32-28(37)33-24-9-7-8-22(31)17-24/h4-15,17,25-26,35-36H,16,18-20,31H2,1-3H3,(H2,32,33,37)/t25-,26?/m0/s1
InChIKeyWUJHFRKQPFHZET-PMCHYTPCSA-N
XLogP4.49
TPSA146.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-hydroxy-3-[4-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]phenyl]propan-2-yl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 91002206
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea
CID 10298567
tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
CID 139753750
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
tert-butyl N-methyl-N-[(2S)-1-oxo-1-(3-phenylmethoxyanilino)propan-2-yl]carbamate;3-phenylmethoxyaniline
CID 160750321
tert-butyl N-[4-(dibenzylamino)-5-(3,5-difluorophenyl)-1-hydroxy-3-phenylmethoxypentan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 68558754
tert-butyl N-(2-hydroxy-3-phenoxypropoxy)carbamate
CID 10880575
tert-butyl N-carbamothioyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 21221772
1-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]-3-phenylurea;hydrochloride
CID 52949022
1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3030927
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate (CID 91198929) is tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is CC(C)(C)OC(=O)N(CC(O)COc1ccccc1)[C@H](CO)Cc1ccc(NC(=O)Nc2cccc(N)c2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
The InChIKey is WUJHFRKQPFHZET-PMCHYTPCSA-N. The full InChI is InChI=1S/C30H38N4O6/c1-30(2,3)40-29(38)34(18-26(36)20-39-27-10-5-4-6-11-27)25(19-35)16-21-12-14-23(15-13-21)32-28(37)33-24-9-7-8-22(31)17-24/h4-15,17,25-26,35-36H,16,18-20,31H2,1-3H3,(H2,32,33,37)/t25-,26?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate?
tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate has a molecular weight of 550.66 g/mol, XLogP of 4.49, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(3-aminophenyl)carbamoylamino]phenyl]-3-hydroxypropan-2-yl]-N-(2-hydroxy-3-phenoxypropyl)carbamate is sourced from PubChem (CID 91198929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).