3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid

C67H78N22O13 — CID 25229967

IUPAC3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
SMILESCC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C67H78N22O13/c1-38(90)72-47(16-19-71-60(94)49-26-42(32-84(49)5)74-62(96)51-27-43(33-86(51)7)75-63(97)52-29-45(35-87(52)8)77-65(99)55-68-20-23-82(55)3)58(92)80-54-37-89(10)56(79-54)66(100)78-46-30-53(88(9)36-46)64(98)76-44-28-50(85(6)34-44)61(95)73-41-25-48(83(4)31-41)59(93)70-18-13-22-81(2)21-12-17-69-57(91)39-14-11-15-40(24-39)67(101)102/h11,14-15,20,23-37,47H,12-13,16-19,21-22H2,1-10H3,(H,69,91)(H,70,93)(H,71,94)(H,72,90)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,80,92)(H,101,102)/t47-/m1/s1
InChIKeyNYLYSEOEFVLSBX-QZNUWAOFSA-N
MW1399.50 g/mol
LogP3.53
Rot. Bonds30

About 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid

3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid (PubChem CID 25229967) has the molecular formula C67H78N22O13 and a molecular weight of 1399.50 g/mol. Its IUPAC name is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
PubChem CID25229967
Molecular FormulaC67H78N22O13
Molecular Weight1399.50 g/mol
Exact Mass1398.61
IUPAC Name3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
SMILESCC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1
InChIInChI=1S/C67H78N22O13/c1-38(90)72-47(16-19-71-60(94)49-26-42(32-84(49)5)74-62(96)51-27-43(33-86(51)7)75-63(97)52-29-45(35-87(52)8)77-65(99)55-68-20-23-82(55)3)58(92)80-54-37-89(10)56(79-54)66(100)78-46-30-53(88(9)36-46)64(98)76-44-28-50(85(6)34-44)61(95)73-41-25-48(83(4)31-41)59(93)70-18-13-22-81(2)21-12-17-69-57(91)39-14-11-15-40(24-39)67(101)102/h11,14-15,20,23-37,47H,12-13,16-19,21-22H2,1-10H3,(H,69,91)(H,70,93)(H,71,94)(H,72,90)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,80,92)(H,101,102)/t47-/m1/s1
InChIKeyNYLYSEOEFVLSBX-QZNUWAOFSA-N
XLogP3.53
TPSA425.86 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001399.50
LogP ≤ 53.53
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid?
The IUPAC name of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid (CID 25229967) is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid.
What is the SMILES notation for 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid?
The canonical SMILES for 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid is CC(=O)N[C@H](CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nccn4C)cn3C)cn2C)cn1C)C(=O)Nc1cn(C)c(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCCN(C)CCCNC(=O)c5cccc(C(=O)O)c5)n(C)c4)n(C)c3)n(C)c2)n1.
What is the InChIKey of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid?
The InChIKey is NYLYSEOEFVLSBX-QZNUWAOFSA-N. The full InChI is InChI=1S/C67H78N22O13/c1-38(90)72-47(16-19-71-60(94)49-26-42(32-84(49)5)74-62(96)51-27-43(33-86(51)7)75-63(97)52-29-45(35-87(52)8)77-65(99)55-68-20-23-82(55)3)58(92)80-54-37-89(10)56(79-54)66(100)78-46-30-53(88(9)36-46)64(98)76-44-28-50(85(6)34-44)61(95)73-41-25-48(83(4)31-41)59(93)70-18-13-22-81(2)21-12-17-69-57(91)39-14-11-15-40(24-39)67(101)102/h11,14-15,20,23-37,47H,12-13,16-19,21-22H2,1-10H3,(H,69,91)(H,70,93)(H,71,94)(H,72,90)(H,73,95)(H,74,96)(H,75,97)(H,76,98)(H,77,99)(H,78,100)(H,80,92)(H,101,102)/t47-/m1/s1.
What are the key properties of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid?
3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid has a molecular weight of 1399.50 g/mol, XLogP of 3.53, 30 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-acetamido-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 25229967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).