3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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

C65H76N22O12 — CID 24978547

IUPAC3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C65H76N22O12/c1-79(20-11-16-68-55(88)37-13-10-14-38(23-37)65(98)99)21-12-17-69-57(90)46-24-39(30-81(46)3)71-59(92)48-27-42(33-83(48)5)74-62(95)51-29-44(35-86(51)8)76-64(97)54-77-52(36-87(54)9)78-56(89)45(66)15-18-70-58(91)47-25-40(31-82(47)4)72-60(93)49-26-41(32-84(49)6)73-61(94)50-28-43(34-85(50)7)75-63(96)53-67-19-22-80(53)2/h10,13-14,19,22-36,45H,11-12,15-18,20-21,66H2,1-9H3,(H,68,88)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,78,89)(H,98,99)/t45-/m1/s1
InChIKeyIFWPMTBDPBSCRY-WBVITSLISA-N
MW1357.46 g/mol
LogP3.35
Rot. Bonds29

About 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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-amino-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 24978547) has the molecular formula C65H76N22O12 and a molecular weight of 1357.46 g/mol. Its IUPAC name is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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-amino-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 CID24978547
Molecular FormulaC65H76N22O12
Molecular Weight1357.46 g/mol
Exact Mass1356.60
IUPAC Name3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C65H76N22O12/c1-79(20-11-16-68-55(88)37-13-10-14-38(23-37)65(98)99)21-12-17-69-57(90)46-24-39(30-81(46)3)71-59(92)48-27-42(33-83(48)5)74-62(95)51-29-44(35-86(51)8)76-64(97)54-77-52(36-87(54)9)78-56(89)45(66)15-18-70-58(91)47-25-40(31-82(47)4)72-60(93)49-26-41(32-84(49)6)73-61(94)50-28-43(34-85(50)7)75-63(96)53-67-19-22-80(53)2/h10,13-14,19,22-36,45H,11-12,15-18,20-21,66H2,1-9H3,(H,68,88)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,78,89)(H,98,99)/t45-/m1/s1
InChIKeyIFWPMTBDPBSCRY-WBVITSLISA-N
XLogP3.35
TPSA422.78 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001357.46
LogP ≤ 53.35
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-amino-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-amino-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-amino-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 24978547) is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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-amino-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-amino-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@H](N)CCNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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 IFWPMTBDPBSCRY-WBVITSLISA-N. The full InChI is InChI=1S/C65H76N22O12/c1-79(20-11-16-68-55(88)37-13-10-14-38(23-37)65(98)99)21-12-17-69-57(90)46-24-39(30-81(46)3)71-59(92)48-27-42(33-83(48)5)74-62(95)51-29-44(35-86(51)8)76-64(97)54-77-52(36-87(54)9)78-56(89)45(66)15-18-70-58(91)47-25-40(31-82(47)4)72-60(93)49-26-41(32-84(49)6)73-61(94)50-28-43(34-85(50)7)75-63(96)53-67-19-22-80(53)2/h10,13-14,19,22-36,45H,11-12,15-18,20-21,66H2,1-9H3,(H,68,88)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,78,89)(H,98,99)/t45-/m1/s1.
What are the key properties of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-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-amino-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 1357.46 g/mol, XLogP of 3.35, 29 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-amino-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 24978547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).