[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate (PubChem CID 59050585) has the molecular formula C53H63N17O11 and a molecular weight of 1114.19 g/mol. Its IUPAC name is [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate.

Molecular Properties

Compound Name	[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate
PubChem CID	59050585
Molecular Formula	C53H63N17O11
Molecular Weight	1114.19 g/mol
Exact Mass	1113.49
IUPAC Name	[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate
SMILES	CCNC(O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7nc(NC(C)=O)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1
InChI	InChI=1S/C53H63N17O11/c1-9-54-44(73)17-31-12-14-32(15-13-31)29-81-45(74)22-56-49(76)38-19-34(24-66(38)4)59-51(78)40-21-35(25-68(40)6)60-50(77)39-18-33(23-67(39)5)58-43(72)11-10-16-55-48(75)37-20-36(26-65(37)3)61-52(79)46-63-42(28-70(46)8)64-53(80)47-62-41(27-69(47)7)57-30(2)71/h12-15,18-21,23-28,44,54,73H,9-11,16-17,22,29H2,1-8H3,(H,55,75)(H,56,76)(H,57,71)(H,58,72)(H,59,78)(H,60,77)(H,61,79)(H,64,80)
InChIKey	WGKFRMXRRWPHGZ-UHFFFAOYSA-N
XLogP	2.57
TPSA	346.72 Å²
H-Bond Donors	10
H-Bond Acceptors	20
Rotatable Bonds	24
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.19
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate?

The IUPAC name of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate (CID 59050585) is [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate.

What is the SMILES notation for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate?

The canonical SMILES for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate is CCNC(O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCNC(=O)c5cc(NC(=O)c6nc(NC(=O)c7nc(NC(C)=O)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1.

What is the InChIKey of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate?

The InChIKey is WGKFRMXRRWPHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H63N17O11/c1-9-54-44(73)17-31-12-14-32(15-13-31)29-81-45(74)22-56-49(76)38-19-34(24-66(38)4)59-51(78)40-21-35(25-68(40)6)60-50(77)39-18-33(23-67(39)5)58-43(72)11-10-16-55-48(75)37-20-36(26-65(37)3)61-52(79)46-63-42(28-70(46)8)64-53(80)47-62-41(27-69(47)7)57-30(2)71/h12-15,18-21,23-28,44,54,73H,9-11,16-17,22,29H2,1-8H3,(H,55,75)(H,56,76)(H,57,71)(H,58,72)(H,59,78)(H,60,77)(H,61,79)(H,64,80).

What are the key properties of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate?

Where does this data come from?

All data for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]acetate is sourced from PubChem (CID 59050585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).