(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide

C32H36N4O — CID 50942333

IUPAC(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
SMILESN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C32H36N4O/c33-30(31(37)34-22-25-13-5-1-6-14-25)21-29-23-36(24-35-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h2-4,7-12,15-20,23-25,30H,1,5-6,13-14,21-22,33H2,(H,34,37)/t30-/m0/s1
InChIKeyVUPPQCAFYZOZRR-PMERELPUSA-N
MW492.67 g/mol
LogP5.29
Rot. Bonds9

About (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide

(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide (PubChem CID 50942333) has the molecular formula C32H36N4O and a molecular weight of 492.67 g/mol. Its IUPAC name is (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
PubChem CID50942333
Molecular FormulaC32H36N4O
Molecular Weight492.67 g/mol
Exact Mass492.29
IUPAC Name(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide
SMILESN[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1
InChIInChI=1S/C32H36N4O/c33-30(31(37)34-22-25-13-5-1-6-14-25)21-29-23-36(24-35-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h2-4,7-12,15-20,23-25,30H,1,5-6,13-14,21-22,33H2,(H,34,37)/t30-/m0/s1
InChIKeyVUPPQCAFYZOZRR-PMERELPUSA-N
XLogP5.29
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2S)-1-(cyclohexylmethylamino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]carbamate
CID 50941954
3-[benzyl(formyl)amino]-N-(cyclohexylmethyl)-2-oxo-4-(1-tritylimidazol-4-yl)butanamide
CID 134349199
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
(2S)-2-amino-N-(cyclohexylmethyl)-3-phenylpropanamide;hydrochloride
CID 119262630
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
9H-fluoren-9-ylmethoxycarbonyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 54301529
4-[(E,2S)-6-cyclohexyl-2-cyclopropylhex-3-enyl]-1-tritylimidazole
CID 22875205
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(3-cyclohexyloxypropyl)propanamide
CID 119693451
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(1-trityl(1,3-15N2)imidazol-4-yl)propanoic acid
CID 71309336

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide (CID 50942333) is (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide is N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)NCC1CCCCC1.
What is the InChIKey of (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide?
The InChIKey is VUPPQCAFYZOZRR-PMERELPUSA-N. The full InChI is InChI=1S/C32H36N4O/c33-30(31(37)34-22-25-13-5-1-6-14-25)21-29-23-36(24-35-29)32(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28/h2-4,7-12,15-20,23-25,30H,1,5-6,13-14,21-22,33H2,(H,34,37)/t30-/m0/s1.
What are the key properties of (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide?
(2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide has a molecular weight of 492.67 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(cyclohexylmethyl)-3-(1-tritylimidazol-4-yl)propanamide is sourced from PubChem (CID 50942333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).