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

C64H72ClN21O12S — CID 44597483

IUPAC3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C64H72ClN21O12S/c1-79(19-10-16-67-54(87)35-12-9-13-36(22-35)64(97)98)20-11-17-68-56(89)44-23-38(29-80(44)2)71-58(91)46-27-41(32-82(46)4)74-63(96)53-76-50(34-86(53)8)78-59(92)47-24-37(28-83(47)5)70-55(88)43(66)14-18-69-62(95)52-75-49(33-85(52)7)77-60(93)48-25-39(30-84(48)6)72-57(90)45-26-40(31-81(45)3)73-61(94)51-42(65)15-21-99-51/h9,12-13,15,21-34,43H,10-11,14,16-20,66H2,1-8H3,(H,67,87)(H,68,89)(H,69,95)(H,70,88)(H,71,91)(H,72,90)(H,73,94)(H,74,96)(H,77,93)(H,78,92)(H,97,98)/t43-/m1/s1
InChIKeyHCCVQRRNBIYBJO-VZUYHUTRSA-N
MW1394.93 g/mol
LogP4.73
Rot. Bonds29

About 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid (PubChem CID 44597483) has the molecular formula C64H72ClN21O12S and a molecular weight of 1394.93 g/mol. Its IUPAC name is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid
PubChem CID44597483
Molecular FormulaC64H72ClN21O12S
Molecular Weight1394.93 g/mol
Exact Mass1393.51
IUPAC Name3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C64H72ClN21O12S/c1-79(19-10-16-67-54(87)35-12-9-13-36(22-35)64(97)98)20-11-17-68-56(89)44-23-38(29-80(44)2)71-58(91)46-27-41(32-82(46)4)74-63(96)53-76-50(34-86(53)8)78-59(92)47-24-37(28-83(47)5)70-55(88)43(66)14-18-69-62(95)52-75-49(33-85(52)7)77-60(93)48-25-39(30-84(48)6)72-57(90)45-26-40(31-81(45)3)73-61(94)51-42(65)15-21-99-51/h9,12-13,15,21-34,43H,10-11,14,16-20,66H2,1-8H3,(H,67,87)(H,68,89)(H,69,95)(H,70,88)(H,71,91)(H,72,90)(H,73,94)(H,74,96)(H,77,93)(H,78,92)(H,97,98)/t43-/m1/s1
InChIKeyHCCVQRRNBIYBJO-VZUYHUTRSA-N
XLogP4.73
TPSA417.85 Ų
H-Bond Donors12
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.93
LogP ≤ 54.73
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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid (CID 44597483) is 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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)c3nc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8sccc8Cl)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid?
The InChIKey is HCCVQRRNBIYBJO-VZUYHUTRSA-N. The full InChI is InChI=1S/C64H72ClN21O12S/c1-79(19-10-16-67-54(87)35-12-9-13-36(22-35)64(97)98)20-11-17-68-56(89)44-23-38(29-80(44)2)71-58(91)46-27-41(32-82(46)4)74-63(96)53-76-50(34-86(53)8)78-59(92)47-24-37(28-83(47)5)70-55(88)43(66)14-18-69-62(95)52-75-49(33-85(52)7)77-60(93)48-25-39(30-84(48)6)72-57(90)45-26-40(31-81(45)3)73-61(94)51-42(65)15-21-99-51/h9,12-13,15,21-34,43H,10-11,14,16-20,66H2,1-8H3,(H,67,87)(H,68,89)(H,69,95)(H,70,88)(H,71,91)(H,72,90)(H,73,94)(H,74,96)(H,77,93)(H,78,92)(H,97,98)/t43-/m1/s1.
What are the key properties of 3-[3-[3-[[4-[[4-[[4-[[4-[[(2R)-2-amino-4-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid has a molecular weight of 1394.93 g/mol, XLogP of 4.73, 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-[[4-[[4-[[4-[(3-chlorothiophene-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-methylamino]propylcarbamoyl]benzoic acid is sourced from PubChem (CID 44597483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).