[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C27H32N4O5 — CID 24590056

IUPAC[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C)C(C)C
InChIInChI=1S/C27H32N4O5/c1-5-35-21-14-10-9-13-20(21)26(33)30-23(18(2)3)27(34)36-17-22(32)29-24(19-11-7-6-8-12-19)25-28-15-16-31(25)4/h6-16,18,23-24H,5,17H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1
InChIKeyGVCDRCYTYVBMNO-UXMRNZNESA-N
MW492.58 g/mol
LogP3.02
Rot. Bonds11

About [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 24590056) has the molecular formula C27H32N4O5 and a molecular weight of 492.58 g/mol. Its IUPAC name is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID24590056
Molecular FormulaC27H32N4O5
Molecular Weight492.58 g/mol
Exact Mass492.24
IUPAC Name[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C)C(C)C
InChIInChI=1S/C27H32N4O5/c1-5-35-21-14-10-9-13-20(21)26(33)30-23(18(2)3)27(34)36-17-22(32)29-24(19-11-7-6-8-12-19)25-28-15-16-31(25)4/h6-16,18,23-24H,5,17H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1
InChIKeyGVCDRCYTYVBMNO-UXMRNZNESA-N
XLogP3.02
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
2-(difluoromethoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25339816
2-[(4-fluorophenyl)methoxy]-N-[(S)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 25345660
N-[(1-methylimidazol-2-yl)-phenylmethyl]-2-naphthalen-1-yloxyacetamide
CID 17446536
2-chloro-N-[(1S)-3-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 25475792
3-amino-N-[(1-methylimidazol-2-yl)-phenylmethyl]propanamide
CID 61253020
[2-[[(R)-(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 41470771
2-(2-bromo-4-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25366977
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568713
2-(2-chloro-5-methylphenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25325555
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] 4-pentoxybenzoate
CID 24595021

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 24590056) is [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)NC(c1ccccc1)c1nccn1C)C(C)C.
What is the InChIKey of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is GVCDRCYTYVBMNO-UXMRNZNESA-N. The full InChI is InChI=1S/C27H32N4O5/c1-5-35-21-14-10-9-13-20(21)26(33)30-23(18(2)3)27(34)36-17-22(32)29-24(19-11-7-6-8-12-19)25-28-15-16-31(25)4/h6-16,18,23-24H,5,17H2,1-4H3,(H,29,32)(H,30,33)/t23-,24?/m0/s1.
What are the key properties of [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 492.58 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-2-oxoethyl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24590056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).