3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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

C72H80N22O13 — CID 71460617

IUPAC3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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
SMILESCN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@H](CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)c5ccccc5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C72H80N22O13/c1-86(23-14-20-74-62(96)43-18-13-19-44(26-43)72(106)107)24-15-21-75-64(98)52-27-46(35-88(52)3)78-66(100)54-29-49(38-90(54)5)81-69(103)57-32-51(40-93(57)8)83-71(105)61-85-58(41-94(61)9)84-59(95)33-45(77-63(97)42-16-11-10-12-17-42)34-76-65(99)53-28-47(36-89(53)4)79-67(101)55-30-48(37-91(55)6)80-68(102)56-31-50(39-92(56)7)82-70(104)60-73-22-25-87(60)2/h10-13,16-19,22,25-32,35-41,45H,14-15,20-21,23-24,33-34H2,1-9H3,(H,74,96)(H,75,98)(H,76,99)(H,77,97)(H,78,100)(H,79,101)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,95)(H,106,107)/t45-/m1/s1
InChIKeyUZGGXJCITBBQPP-WBVITSLISA-N
MW1461.57 g/mol
LogP4.83
Rot. Bonds31

About 3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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 71460617) has the molecular formula C72H80N22O13 and a molecular weight of 1461.57 g/mol. Its IUPAC name is 3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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 CID71460617
Molecular FormulaC72H80N22O13
Molecular Weight1461.57 g/mol
Exact Mass1460.63
IUPAC Name3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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
SMILESCN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@H](CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)c5ccccc5)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C72H80N22O13/c1-86(23-14-20-74-62(96)43-18-13-19-44(26-43)72(106)107)24-15-21-75-64(98)52-27-46(35-88(52)3)78-66(100)54-29-49(38-90(54)5)81-69(103)57-32-51(40-93(57)8)83-71(105)61-85-58(41-94(61)9)84-59(95)33-45(77-63(97)42-16-11-10-12-17-42)34-76-65(99)53-28-47(36-89(53)4)79-67(101)55-30-48(37-91(55)6)80-68(102)56-31-50(39-92(56)7)82-70(104)60-73-22-25-87(60)2/h10-13,16-19,22,25-32,35-41,45H,14-15,20-21,23-24,33-34H2,1-9H3,(H,74,96)(H,75,98)(H,76,99)(H,77,97)(H,78,100)(H,79,101)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,95)(H,106,107)/t45-/m1/s1
InChIKeyUZGGXJCITBBQPP-WBVITSLISA-N
XLogP4.83
TPSA425.86 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001461.57
LogP ≤ 54.83
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-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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 71460617) is 3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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 CN(CCCNC(=O)c1cccc(C(=O)O)c1)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@H](CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)NC(=O)c5ccccc5)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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 UZGGXJCITBBQPP-WBVITSLISA-N. The full InChI is InChI=1S/C72H80N22O13/c1-86(23-14-20-74-62(96)43-18-13-19-44(26-43)72(106)107)24-15-21-75-64(98)52-27-46(35-88(52)3)78-66(100)54-29-49(38-90(54)5)81-69(103)57-32-51(40-93(57)8)83-71(105)61-85-58(41-94(61)9)84-59(95)33-45(77-63(97)42-16-11-10-12-17-42)34-76-65(99)53-28-47(36-89(53)4)79-67(101)55-30-48(37-91(55)6)80-68(102)56-31-50(39-92(56)7)82-70(104)60-73-22-25-87(60)2/h10-13,16-19,22,25-32,35-41,45H,14-15,20-21,23-24,33-34H2,1-9H3,(H,74,96)(H,75,98)(H,76,99)(H,77,97)(H,78,100)(H,79,101)(H,80,102)(H,81,103)(H,82,104)(H,83,105)(H,84,95)(H,106,107)/t45-/m1/s1.
What are the key properties of 3-[3-[3-[[4-[[4-[[4-[[4-[[(3R)-3-benzamido-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-[[(3R)-3-benzamido-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 1461.57 g/mol, XLogP of 4.83, 31 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-[[(3R)-3-benzamido-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 71460617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).