prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C27H31N3O4 — CID 89220386

IUPACprop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESC=C(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)c1ncc(C(C)=O)[nH]1
InChIInChI=1S/C27H31N3O4/c1-18(2)34-27(33)30-23(15-21-12-8-5-9-13-21)25(32)16-22(14-20-10-6-4-7-11-20)26-28-17-24(29-26)19(3)31/h4-13,17,22-23,25,32H,1,14-16H2,2-3H3,(H,28,29)(H,30,33)/t22?,23?,25-/m0/s1
InChIKeyMKKKLGORAUCRNW-RVMZIBIISA-N
MW461.56 g/mol
LogP4.56
Rot. Bonds11

About prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 89220386) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID89220386
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Nameprop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESC=C(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)c1ncc(C(C)=O)[nH]1
InChIInChI=1S/C27H31N3O4/c1-18(2)34-27(33)30-23(15-21-12-8-5-9-13-21)25(32)16-22(14-20-10-6-4-7-11-20)26-28-17-24(29-26)19(3)31/h4-13,17,22-23,25,32H,1,14-16H2,2-3H3,(H,28,29)(H,30,33)/t22?,23?,25-/m0/s1
InChIKeyMKKKLGORAUCRNW-RVMZIBIISA-N
XLogP4.56
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,5R)-3-hydroxy-5-[5-(2-methylpropanoyl)-1H-imidazol-2-yl]-1,6-diphenylhexan-2-yl]carbamate
CID 142847121
tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
CID 11758159
benzyl N-[(2S)-3-hydroxy-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 6400268
tert-butyl N-[5-(5-formyl-1,3-thiazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 54211451
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
methyl N-[(2S,3R)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 54537768
tert-butyl N-[(2R,3R,5R)-5-amino-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15428321
(2S,4R,5S)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-[(E)-2-phenylethenyl]hexanoic acid
CID 10093914
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
tert-butyl N-[3-hydroxy-1-phenyl-4-[(5-prop-1-en-2-ylpyridine-3-carbonyl)amino]butan-2-yl]carbamate
CID 141232495
tert-butyl N-[(2S,3R)-3-hydroxy-6-methyl-5-methylidene-1-phenylheptan-2-yl]carbamate
CID 10404599

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 89220386) is prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is C=C(C)OC(=O)NC(Cc1ccccc1)[C@@H](O)CC(Cc1ccccc1)c1ncc(C(C)=O)[nH]1.
What is the InChIKey of prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is MKKKLGORAUCRNW-RVMZIBIISA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18(2)34-27(33)30-23(15-21-12-8-5-9-13-21)25(32)16-22(14-20-10-6-4-7-11-20)26-28-17-24(29-26)19(3)31/h4-13,17,22-23,25,32H,1,14-16H2,2-3H3,(H,28,29)(H,30,33)/t22?,23?,25-/m0/s1.
What are the key properties of prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[(3S)-5-(5-acetyl-1H-imidazol-2-yl)-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 89220386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).