[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate

C21H26N4O5 — CID 20614383

IUPAC[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate
SMILESCCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC(C)=O)cn2C)cc1
InChIInChI=1S/C21H26N4O5/c1-4-22-19(27)9-15-5-7-16(8-6-15)13-30-20(28)11-23-21(29)18-10-17(12-25(18)3)24-14(2)26/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,27)(H,23,29)(H,24,26)
InChIKeyKALHQHUUJXVMPY-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.14
Rot. Bonds9

About [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate

[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate (PubChem CID 20614383) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate
PubChem CID20614383
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate
SMILESCCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC(C)=O)cn2C)cc1
InChIInChI=1S/C21H26N4O5/c1-4-22-19(27)9-15-5-7-16(8-6-15)13-30-20(28)11-23-21(29)18-10-17(12-25(18)3)24-14(2)26/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,27)(H,23,29)(H,24,26)
InChIKeyKALHQHUUJXVMPY-UHFFFAOYSA-N
XLogP1.14
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-[[2-[[4-[2-(ethylamino)-2-oxoethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 20614374
4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate
CID 158973943
4-acetamido-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 134450659
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
4-acetamido-1-methyl-N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(methylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 162488190
[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 3-(methoxycarbonylamino)propanoate;methane
CID 159713200
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713
methyl 2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]acetate
CID 43409093
ethyl N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]carbamate
CID 60747824
4-acetamido-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide
CID 59656712

Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate?
The IUPAC name of [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate (CID 20614383) is [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate.
What is the SMILES notation for [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate?
The canonical SMILES for [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate is CCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC(C)=O)cn2C)cc1.
What is the InChIKey of [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate?
The InChIKey is KALHQHUUJXVMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-4-22-19(27)9-15-5-7-16(8-6-15)13-30-20(28)11-23-21(29)18-10-17(12-25(18)3)24-14(2)26/h5-8,10,12H,4,9,11,13H2,1-3H3,(H,22,27)(H,23,29)(H,24,26).
What are the key properties of [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate?
[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate has a molecular weight of 414.46 g/mol, XLogP of 1.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate is sourced from PubChem (CID 20614383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).