[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

C42H46N8O9 — CID 20614374

IUPAC[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
SMILESCCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cc2ccc(COC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(C)=O)cn5C)cn4C)cn3C)cc2)cc1
InChIInChI=1S/C42H46N8O9/c1-6-43-37(52)15-27-7-11-29(12-8-27)24-58-39(54)20-44-38(53)16-28-9-13-30(14-10-28)25-59-42(57)36-19-33(23-50(36)5)47-41(56)35-18-32(22-49(35)4)46-40(55)34-17-31(21-48(34)3)45-26(2)51/h7-14,17-19,21-23H,6,15-16,20,24-25H2,1-5H3,(H,43,52)(H,44,53)(H,45,51)(H,46,55)(H,47,56)
InChIKeyNWCLBFRKOSAGSS-UHFFFAOYSA-N
MW806.88 g/mol
LogP3.60
Rot. Bonds17

About [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

[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 (PubChem CID 20614374) has the molecular formula C42H46N8O9 and a molecular weight of 806.88 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID20614374
Molecular FormulaC42H46N8O9
Molecular Weight806.88 g/mol
Exact Mass806.34
IUPAC Name[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
SMILESCCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cc2ccc(COC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(C)=O)cn5C)cn4C)cn3C)cc2)cc1
InChIInChI=1S/C42H46N8O9/c1-6-43-37(52)15-27-7-11-29(12-8-27)24-58-39(54)20-44-38(53)16-28-9-13-30(14-10-28)25-59-42(57)36-19-33(23-50(36)5)47-41(56)35-18-32(22-49(35)4)46-40(55)34-17-31(21-48(34)3)45-26(2)51/h7-14,17-19,21-23H,6,15-16,20,24-25H2,1-5H3,(H,43,52)(H,44,53)(H,45,51)(H,46,55)(H,47,56)
InChIKeyNWCLBFRKOSAGSS-UHFFFAOYSA-N
XLogP3.60
TPSA212.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.88
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [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 with MolForge

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Related Compounds

[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-acetamido-1-methylpyrrole-2-carbonyl)amino]acetate
CID 20614383
benzyl 1-methyl-4-[[1-methyl-5-[(1-methyl-5-phenylmethoxycarbonylpyrrol-3-yl)carbamoyl]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 58945282
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
ethyl 1-methyl-4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pyrrole-2-carboxylate
CID 90292042
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
methyl 4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101211540
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
methyl 2-[[2-[[2-[3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]acetyl]amino]acetyl]amino]acetate
CID 159720051
methyl 4-[[4-[[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 147658735
[5-[[3-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]azanium chloride
CID 135341012
4-acetamido-1-methyl-N-propan-2-ylpyrrole-2-carboxamide
CID 134450659
(4-phenylphenyl)methyl 2-[(2-phenylacetyl)amino]acetate
CID 7826713

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cc2ccc(COC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc(NC(C)=O)cn5C)cn4C)cn3C)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is NWCLBFRKOSAGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N8O9/c1-6-43-37(52)15-27-7-11-29(12-8-27)24-58-39(54)20-44-38(53)16-28-9-13-30(14-10-28)25-59-42(57)36-19-33(23-50(36)5)47-41(56)35-18-32(22-49(35)4)46-40(55)34-17-31(21-48(34)3)45-26(2)51/h7-14,17-19,21-23H,6,15-16,20,24-25H2,1-5H3,(H,43,52)(H,44,53)(H,45,51)(H,46,55)(H,47,56).
What are the key properties of [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?
[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 has a molecular weight of 806.88 g/mol, XLogP of 3.60, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 20614374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).