tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate

C52H69BrN4O8 — CID 157175070

IUPACtert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(O)c1ccc(Br)cc1.Cn1cc(-c2ccc(C(O)C(CCOCc3ccccc3)NC(=O)OC(C)(C)C)cc2)nc1C(C)(C)C
InChIInChI=1S/C30H41N3O4.C22H28BrNO4/c1-29(2,3)27-31-25(19-33(27)7)22-13-15-23(16-14-22)26(34)24(32-28(35)37-30(4,5)6)17-18-36-20-21-11-9-8-10-12-21;1-22(2,3)28-21(26)24-19(20(25)17-9-11-18(23)12-10-17)13-14-27-15-16-7-5-4-6-8-16/h8-16,19,24,26,34H,17-18,20H2,1-7H3,(H,32,35);4-12,19-20,25H,13-15H2,1-3H3,(H,24,26)
InChIKeyANXHZPGQTHSKSU-UHFFFAOYSA-N
MW958.05 g/mol
LogP10.90
Rot. Bonds17

About tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate (PubChem CID 157175070) has the molecular formula C52H69BrN4O8 and a molecular weight of 958.05 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
PubChem CID157175070
Molecular FormulaC52H69BrN4O8
Molecular Weight958.05 g/mol
Exact Mass956.43
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(O)c1ccc(Br)cc1.Cn1cc(-c2ccc(C(O)C(CCOCc3ccccc3)NC(=O)OC(C)(C)C)cc2)nc1C(C)(C)C
InChIInChI=1S/C30H41N3O4.C22H28BrNO4/c1-29(2,3)27-31-25(19-33(27)7)22-13-15-23(16-14-22)26(34)24(32-28(35)37-30(4,5)6)17-18-36-20-21-11-9-8-10-12-21;1-22(2,3)28-21(26)24-19(20(25)17-9-11-18(23)12-10-17)13-14-27-15-16-7-5-4-6-8-16/h8-16,19,24,26,34H,17-18,20H2,1-7H3,(H,32,35);4-12,19-20,25H,13-15H2,1-3H3,(H,24,26)
InChIKeyANXHZPGQTHSKSU-UHFFFAOYSA-N
XLogP10.90
TPSA153.40 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.05
LogP ≤ 510.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
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tert-butyl N-(1-hydroxy-1-phenylhex-5-yn-2-yl)carbamate
CID 71572812
tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
CID 150029746
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
1-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]pyrrole-3-carboxylic acid
CID 118511940
tert-butyl N-[1-(6-benzyl-5-methyl-3-pyridinyl)-1-hydroxy-3-phenylmethoxypropan-2-yl]carbamate
CID 54033147
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate (CID 157175070) is tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(O)c1ccc(Br)cc1.Cn1cc(-c2ccc(C(O)C(CCOCc3ccccc3)NC(=O)OC(C)(C)C)cc2)nc1C(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate?
The InChIKey is ANXHZPGQTHSKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O4.C22H28BrNO4/c1-29(2,3)27-31-25(19-33(27)7)22-13-15-23(16-14-22)26(34)24(32-28(35)37-30(4,5)6)17-18-36-20-21-11-9-8-10-12-21;1-22(2,3)28-21(26)24-19(20(25)17-9-11-18(23)12-10-17)13-14-27-15-16-7-5-4-6-8-16/h8-16,19,24,26,34H,17-18,20H2,1-7H3,(H,32,35);4-12,19-20,25H,13-15H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate has a molecular weight of 958.05 g/mol, XLogP of 10.90, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate is sourced from PubChem (CID 157175070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).