benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate

C41H37N5O4 — CID 25149517

IUPACbenzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
SMILESO=C(NC(=NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H37N5O4/c47-39(49-29-32-16-6-1-7-17-32)44-38(45-40(48)50-30-33-18-8-2-9-19-33)42-27-26-37-28-46(31-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h1-25,28,31H,26-27,29-30H2,(H2,42,44,45,47,48)
InChIKeyANRWRFABWBXZFL-UHFFFAOYSA-N
MW663.78 g/mol
LogP7.47
Rot. Bonds11

About benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate

benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate (PubChem CID 25149517) has the molecular formula C41H37N5O4 and a molecular weight of 663.78 g/mol. Its IUPAC name is benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
PubChem CID25149517
Molecular FormulaC41H37N5O4
Molecular Weight663.78 g/mol
Exact Mass663.28
IUPAC Namebenzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate
SMILESO=C(NC(=NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C41H37N5O4/c47-39(49-29-32-16-6-1-7-17-32)44-38(45-40(48)50-30-33-18-8-2-9-19-33)42-27-26-37-28-46(31-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h1-25,28,31H,26-27,29-30H2,(H2,42,44,45,47,48)
InChIKeyANRWRFABWBXZFL-UHFFFAOYSA-N
XLogP7.47
TPSA106.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)prop-2-enoate
CID 10951677
tert-butyl N-[N-butanoyl-N'-[3-(1-tritylimidazol-4-yl)propyl]carbamimidoyl]carbamate
CID 42626179
benzyl (2S)-2-amino-3-(1-tritylimidazol-4-yl)propanoate
CID 102137905
benzyl N-[N'-(2-aminoethyl)-N-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 70952409
3-[bis(phenylmethoxycarbonylamino)methylideneamino]propanoic acid
CID 15229480
(4S)-3-oxo-2-[[(1S)-1-phenylethyl]amino]-4-(phenylmethoxycarbonylamino)-5-(1-tritylimidazol-4-yl)pentanoic acid
CID 139912764
(2S)-2-amino-5-[bis(phenylmethoxycarbonylamino)methylideneamino]pentanoic acid
CID 11080721
methyl (2S)-2-methyl-3-(1-tritylimidazol-4-yl)propanoate
CID 155065705
2-[(4-methylphenyl)methyl-[(2S)-2-(phenylmethoxycarbonylamino)-3-(1-tritylimidazol-4-yl)propanoyl]amino]acetic acid
CID 54068239
4-(chloromethyl)-1-tritylimidazole
CID 2763176
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006
(2S)-2-(methylamino)-3-(1-tritylimidazol-4-yl)propanoic acid
CID 71173435

Frequently Asked Questions

What is the IUPAC name of benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate?
The IUPAC name of benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate (CID 25149517) is benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate.
What is the SMILES notation for benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate?
The canonical SMILES for benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate is O=C(NC(=NCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)NC(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate?
The InChIKey is ANRWRFABWBXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N5O4/c47-39(49-29-32-16-6-1-7-17-32)44-38(45-40(48)50-30-33-18-8-2-9-19-33)42-27-26-37-28-46(31-43-37)41(34-20-10-3-11-21-34,35-22-12-4-13-23-35)36-24-14-5-15-25-36/h1-25,28,31H,26-27,29-30H2,(H2,42,44,45,47,48).
What are the key properties of benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate?
benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate has a molecular weight of 663.78 g/mol, XLogP of 7.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[N-phenylmethoxycarbonyl-N'-[2-(1-tritylimidazol-4-yl)ethyl]carbamimidoyl]carbamate is sourced from PubChem (CID 25149517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).