benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate

C24H23BrINO3 — CID 122636002

IUPACbenzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(I)cc1Br)C(O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23BrINO3/c25-21-15-20(26)12-11-19(21)14-22(23(28)13-17-7-3-1-4-8-17)27-24(29)30-16-18-9-5-2-6-10-18/h1-12,15,22-23,28H,13-14,16H2,(H,27,29)
InChIKeyYNDLKYFSPUYHRO-UHFFFAOYSA-N
MW580.26 g/mol
LogP5.49
Rot. Bonds8

About benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate

benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate (PubChem CID 122636002) has the molecular formula C24H23BrINO3 and a molecular weight of 580.26 g/mol. Its IUPAC name is benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate
PubChem CID122636002
Molecular FormulaC24H23BrINO3
Molecular Weight580.26 g/mol
Exact Mass578.99
IUPAC Namebenzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate
SMILESO=C(NC(Cc1ccc(I)cc1Br)C(O)Cc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23BrINO3/c25-21-15-20(26)12-11-19(21)14-22(23(28)13-17-7-3-1-4-8-17)27-24(29)30-16-18-9-5-2-6-10-18/h1-12,15,22-23,28H,13-14,16H2,(H,27,29)
InChIKeyYNDLKYFSPUYHRO-UHFFFAOYSA-N
XLogP5.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.26
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(2-bromo-4-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 122638917
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
benzyl N-[(2S,3S)-3-hydroxy-1-phenylhex-5-en-2-yl]carbamate
CID 10087705
(2S,3R)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 11067450
benzyl N-[(1R,2S)-1-(4-bromophenyl)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 139886115
benzyl N-(3-hydroxy-4-nitro-1-phenylbutan-2-yl)carbamate
CID 18417543
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
methyl (2R,3S)-2-hydroxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 11046151
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
benzyl N-[(2R,3S,4S,5R)-1,6-bis(3,5-dimethoxyphenyl)-3,4-dihydroxy-5-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 10676108

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate (CID 122636002) is benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate is O=C(NC(Cc1ccc(I)cc1Br)C(O)Cc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate?
The InChIKey is YNDLKYFSPUYHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrINO3/c25-21-15-20(26)12-11-19(21)14-22(23(28)13-17-7-3-1-4-8-17)27-24(29)30-16-18-9-5-2-6-10-18/h1-12,15,22-23,28H,13-14,16H2,(H,27,29).
What are the key properties of benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate?
benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate has a molecular weight of 580.26 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-bromo-4-iodophenyl)-3-hydroxy-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 122636002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).