benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate

C32H32N4O4 — CID 10530418

IUPACbenzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCn1cc(C[C@@H](NC(=O)OCc2ccccc2)c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)c2ccccc21
InChIInChI=1S/C32H32N4O4/c1-3-36-19-25(26-16-10-11-17-28(26)36)18-27(34-32(38)40-21-24-14-8-5-9-15-24)30-33-22(2)29(35-30)31(37)39-20-23-12-6-4-7-13-23/h4-17,19,27H,3,18,20-21H2,1-2H3,(H,33,35)(H,34,38)/t27-/m1/s1
InChIKeyBAQYRXOKTLBAAK-HHHXNRCGSA-N
MW536.63 g/mol
LogP6.26
Rot. Bonds10

About benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate

benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 10530418) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
PubChem CID10530418
Molecular FormulaC32H32N4O4
Molecular Weight536.63 g/mol
Exact Mass536.24
IUPAC Namebenzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate
SMILESCCn1cc(C[C@@H](NC(=O)OCc2ccccc2)c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)c2ccccc21
InChIInChI=1S/C32H32N4O4/c1-3-36-19-25(26-16-10-11-17-28(26)36)18-27(34-32(38)40-21-24-14-8-5-9-15-24)30-33-22(2)29(35-30)31(37)39-20-23-12-6-4-7-13-23/h4-17,19,27H,3,18,20-21H2,1-2H3,(H,33,35)(H,34,38)/t27-/m1/s1
InChIKeyBAQYRXOKTLBAAK-HHHXNRCGSA-N
XLogP6.26
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 2-[(1R)-1-[[(2S)-2-(azepane-1-carbonylamino)-4-methylpentanoyl]amino]-2-(1-methylindol-3-yl)ethyl]-5-methyl-1H-imidazole-4-carboxylate
CID 10722631
benzyl 5-methyl-2-[(1R)-2-(1-methylindol-3-yl)-1-[[(2S)-4-methyl-2-[(4-methylcyclohexyl)carbamoylamino]pentanoyl]amino]ethyl]-1H-imidazole-4-carboxylate
CID 10604172
ethyl 2-[(1R)-2-(1H-indol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-propan-2-yl-1H-imidazole-4-carboxylate
CID 10504704
ethyl 5-(1-methylindol-3-yl)-2-[(1S)-3-methyl-1-(phenylmethoxycarbonylamino)butyl]-1,3-thiazole-4-carboxylate
CID 10744151
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
benzyl N-(1-ethyl-6-oxo-3-pyridinyl)carbamate
CID 130157687
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CID 131717763
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(3R)-3-(3-ethylimidazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 103696699
(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoic acid
CID 102124712
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
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[(1S)-1-[6-[2-[2-[(1S)-1-(phenylmethoxycarbonylamino)propyl]-3H-benzimidazol-5-yl]ethyl]-1H-benzimidazol-2-yl]propyl]carbamic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate (CID 10530418) is benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate is CCn1cc(C[C@@H](NC(=O)OCc2ccccc2)c2nc(C(=O)OCc3ccccc3)c(C)[nH]2)c2ccccc21.
What is the InChIKey of benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is BAQYRXOKTLBAAK-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-3-36-19-25(26-16-10-11-17-28(26)36)18-27(34-32(38)40-21-24-14-8-5-9-15-24)30-33-22(2)29(35-30)31(37)39-20-23-12-6-4-7-13-23/h4-17,19,27H,3,18,20-21H2,1-2H3,(H,33,35)(H,34,38)/t27-/m1/s1.
What are the key properties of benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate?
benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1R)-2-(1-ethylindol-3-yl)-1-(phenylmethoxycarbonylamino)ethyl]-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10530418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).