5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C76H75ClN22O15S2 — CID 44563604

IUPAC5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCn1cc(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)cc1C(=O)NCCC(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C76H75ClN22O15S2/c1-93-32-40(24-52(93)67(104)80-21-16-61(102)79-18-8-19-82-76(115)88-38-9-12-46(49(23-38)75(112)113)62-47-13-10-44(100)29-57(47)114-58-30-45(101)11-14-48(58)62)84-69(106)54-28-43(35-95(54)3)87-74(111)65-90-60(37-99(65)7)92-70(107)55-25-39(31-96(55)4)83-66(103)51(78)15-20-81-73(110)64-89-59(36-98(64)6)91-71(108)56-26-41(33-97(56)5)85-68(105)53-27-42(34-94(53)2)86-72(109)63-50(77)17-22-116-63/h9-14,17,22-37,51,100H,8,15-16,18-21,78H2,1-7H3,(H,79,102)(H,80,104)(H,81,110)(H,83,103)(H,84,106)(H,85,105)(H,86,109)(H,87,111)(H,91,108)(H,92,107)(H,112,113)(H2,82,88,115)/t51-/m1/s1
InChIKeyAZCHVCBLOKJAIS-NLXJDERGSA-N
MW1636.16 g/mol
LogP7.06
Rot. Bonds29

About 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 44563604) has the molecular formula C76H75ClN22O15S2 and a molecular weight of 1636.16 g/mol. Its IUPAC name is 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID44563604
Molecular FormulaC76H75ClN22O15S2
Molecular Weight1636.16 g/mol
Exact Mass1634.49
IUPAC Name5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCn1cc(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)cc1C(=O)NCCC(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C76H75ClN22O15S2/c1-93-32-40(24-52(93)67(104)80-21-16-61(102)79-18-8-19-82-76(115)88-38-9-12-46(49(23-38)75(112)113)62-47-13-10-44(100)29-57(47)114-58-30-45(101)11-14-48(58)62)84-69(106)54-28-43(35-95(54)3)87-74(111)65-90-60(37-99(65)7)92-70(107)55-25-39(31-96(55)4)83-66(103)51(78)15-20-81-73(110)64-89-59(36-98(64)6)91-71(108)56-26-41(33-97(56)5)85-68(105)53-27-42(34-94(53)2)86-72(109)63-50(77)17-22-116-63/h9-14,17,22-37,51,100H,8,15-16,18-21,78H2,1-7H3,(H,79,102)(H,80,104)(H,81,110)(H,83,103)(H,84,106)(H,85,105)(H,86,109)(H,87,111)(H,91,108)(H,92,107)(H,112,113)(H2,82,88,115)/t51-/m1/s1
InChIKeyAZCHVCBLOKJAIS-NLXJDERGSA-N
XLogP7.06
TPSA489.11 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001636.16
LogP ≤ 57.06
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 44563604) is 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cn1cc(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)cc1C(=O)NCCC(=O)NCCCNC(=S)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is AZCHVCBLOKJAIS-NLXJDERGSA-N. The full InChI is InChI=1S/C76H75ClN22O15S2/c1-93-32-40(24-52(93)67(104)80-21-16-61(102)79-18-8-19-82-76(115)88-38-9-12-46(49(23-38)75(112)113)62-47-13-10-44(100)29-57(47)114-58-30-45(101)11-14-48(58)62)84-69(106)54-28-43(35-95(54)3)87-74(111)65-90-60(37-99(65)7)92-70(107)55-25-39(31-96(55)4)83-66(103)51(78)15-20-81-73(110)64-89-59(36-98(64)6)91-71(108)56-26-41(33-97(56)5)85-68(105)53-27-42(34-94(53)2)86-72(109)63-50(77)17-22-116-63/h9-14,17,22-37,51,100H,8,15-16,18-21,78H2,1-7H3,(H,79,102)(H,80,104)(H,81,110)(H,83,103)(H,84,106)(H,85,105)(H,86,109)(H,87,111)(H,91,108)(H,92,107)(H,112,113)(H2,82,88,115)/t51-/m1/s1.
What are the key properties of 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1636.16 g/mol, XLogP of 7.06, 29 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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]propanoylamino]propylcarbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 44563604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).