tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate

C32H32N4O3 — CID 20756582

IUPACtert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)cn1CC(=O)c1ccccc1
InChIInChI=1S/C32H32N4O3/c1-32(2,3)39-31(38)35-27(18-24-19-33-26-17-11-10-16-25(24)26)30-34-28(22-12-6-4-7-13-22)20-36(30)21-29(37)23-14-8-5-9-15-23/h4-17,19-20,27,33H,18,21H2,1-3H3,(H,35,38)/t27-/m0/s1
InChIKeyGHNCQZNSTCYEKM-MHZLTWQESA-N
MW520.63 g/mol
LogP6.72
Rot. Bonds8

About tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate (PubChem CID 20756582) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate
PubChem CID20756582
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Nametert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)cn1CC(=O)c1ccccc1
InChIInChI=1S/C32H32N4O3/c1-32(2,3)39-31(38)35-27(18-24-19-33-26-17-11-10-16-25(24)26)30-34-28(22-12-6-4-7-13-22)20-36(30)21-29(37)23-14-8-5-9-15-23/h4-17,19-20,27,33H,18,21H2,1-3H3,(H,35,38)/t27-/m0/s1
InChIKeyGHNCQZNSTCYEKM-MHZLTWQESA-N
XLogP6.72
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate with MolForge

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Related Compounds

phenacyl (2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10982742
[(1R)-2-(1H-indol-3-yl)-1-(1-methyl-4-phenylimidazol-2-yl)ethyl]carbamic acid
CID 68974832
tert-butyl N-[(1R)-1-(4,5-diphenyl-1H-imidazol-2-yl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 10950909
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
2-[2-[(1S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-imidazol-5-yl]-2-methylpropanoic acid
CID 20756586
tert-butyl N-[1-(1H-indol-3-yl)-3-phenylpropan-2-yl]carbamate
CID 153378625
4-(1H-indol-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 3933942
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
tert-butyl N-[2-(1H-indol-3-yl)-1-[6-(3-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]ethyl]carbamate
CID 4894028
tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[1-(4-cyanophenyl)-2-(1H-indol-3-yl)ethyl]carbamate
CID 146168165
CID 161183001
CID 161183001

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate (CID 20756582) is tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)cn1CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate?
The InChIKey is GHNCQZNSTCYEKM-MHZLTWQESA-N. The full InChI is InChI=1S/C32H32N4O3/c1-32(2,3)39-31(38)35-27(18-24-19-33-26-17-11-10-16-25(24)26)30-34-28(22-12-6-4-7-13-22)20-36(30)21-29(37)23-14-8-5-9-15-23/h4-17,19-20,27,33H,18,21H2,1-3H3,(H,35,38)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-(1H-indol-3-yl)-1-(1-phenacyl-4-phenylimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 20756582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).