[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C34H41N9O7 — CID 20614366

IUPAC[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCNCCCNC(=O)CNC(=O)Cc1ccc(COC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(C)=O)cn4C)c[nH]3)cn2C)cc1
InChIInChI=1S/C34H41N9O7/c1-21(44)39-25-14-28(42(3)18-25)33(48)40-24-13-27(37-16-24)32(47)41-26-15-29(43(4)19-26)34(49)50-20-23-8-6-22(7-9-23)12-30(45)38-17-31(46)36-11-5-10-35-2/h6-9,13-16,18-19,35,37H,5,10-12,17,20H2,1-4H3,(H,36,46)(H,38,45)(H,39,44)(H,40,48)(H,41,47)
InChIKeyUOFKHKFNTIQDBY-UHFFFAOYSA-N
MW687.76 g/mol
LogP1.90
Rot. Bonds16

About [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 20614366) has the molecular formula C34H41N9O7 and a molecular weight of 687.76 g/mol. Its IUPAC name is [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID20614366
Molecular FormulaC34H41N9O7
Molecular Weight687.76 g/mol
Exact Mass687.31
IUPAC Name[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCNCCCNC(=O)CNC(=O)Cc1ccc(COC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(C)=O)cn4C)c[nH]3)cn2C)cc1
InChIInChI=1S/C34H41N9O7/c1-21(44)39-25-14-28(42(3)18-25)33(48)40-24-13-27(37-16-24)32(47)41-26-15-29(43(4)19-26)34(49)50-20-23-8-6-22(7-9-23)12-30(45)38-17-31(46)36-11-5-10-35-2/h6-9,13-16,18-19,35,37H,5,10-12,17,20H2,1-4H3,(H,36,46)(H,38,45)(H,39,44)(H,40,48)(H,41,47)
InChIKeyUOFKHKFNTIQDBY-UHFFFAOYSA-N
XLogP1.90
TPSA209.48 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid ethyl ester
CID 651846
4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10530006
4-{[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 10770447
ethyl 4-[2-(N-benzylanilino)-2-oxoethyl]-1-methylpyrrolo[3,2-b]pyrrole-5-carboxylate
CID 1438832
1-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-4-methyl-1,4-dihydro-pyrrolo[3,2-b]pyrrole-2-carboxylic acid isopropyl ester
CID 1450735
1-methyl-4-[2-oxo-2-(N-(phenylmethyl)anilino)ethyl]-5-pyrrolo[3,2-b]pyrrolecarboxylic acid propan-2-yl ester
CID 3231931
2-Phenylethyl 4-[[4-(methoxycarbonylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 44249788
benzyl N-[5-[[5-[2-(1H-indol-3-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamate
CID 45268938
2-[[5-[[5-[[5-[3-(Dimethylamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]benzoic acid
CID 393044
1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-(1-methylpyrrol-2-yl)ethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 23731272
4-({4-[4-(2-{3-[4-(1H-Indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-acetylamino)-1-methyl-1H-pyrrole-2-carbonyl]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carboxylic acid methyl ester
CID 44364173
methyl 4-[[4-[[4-[[2-[3-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]acetyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 9987722

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 20614366) is [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is CNCCCNC(=O)CNC(=O)Cc1ccc(COC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(C)=O)cn4C)c[nH]3)cn2C)cc1.
What is the InChIKey of [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is UOFKHKFNTIQDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N9O7/c1-21(44)39-25-14-28(42(3)18-25)33(48)40-24-13-27(37-16-24)32(47)41-26-15-29(43(4)19-26)34(49)50-20-23-8-6-22(7-9-23)12-30(45)38-17-31(46)36-11-5-10-35-2/h6-9,13-16,18-19,35,37H,5,10-12,17,20H2,1-4H3,(H,36,46)(H,38,45)(H,39,44)(H,40,48)(H,41,47).
What are the key properties of [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
[4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 687.76 g/mol, XLogP of 1.90, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[2-[3-(methylamino)propylamino]-2-oxoethyl]amino]-2-oxoethyl]phenyl]methyl 4-[[4-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]-1H-pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 20614366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).