N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide

C60H78N11O5S3+ — CID 123187535

About N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide

N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide (PubChem CID 123187535) has the molecular formula C60H78N11O5S3+ and a molecular weight of 1129.56 g/mol. Its IUPAC name is N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide
• PubChem CID: 123187535
• Molecular Formula: C60H78N11O5S3+
• Molecular Weight: 1129.56 g/mol
• Exact Mass: 1128.53
• IUPAC Name: N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide
• SMILES: Cc1cc(CSc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc(C(=O)N2CCN(C(=O)CCC(C)(C)C(C)NCc3ccc4c(c3)nc(NC(=O)c3ccc(-c5c[nH][n+](C)c5)s3)n4CC(C)(C)O)CC2)c1C
• InChI: InChI=1S/C60H77N11O5S3/c1-37-27-43(35-77-52-33-63-57(79-52)67-53(73)44-16-13-41(14-17-44)30-61-39(3)58(5,6)7)28-46(38(37)2)55(75)70-25-23-69(24-26-70)51(72)21-22-59(8,9)40(4)62-31-42-15-18-48-47(29-42)65-56(71(48)36-60(10,11)76)66-54(74)50-20-19-49(78-50)45-32-64-68(12)34-45/h13-20,27-29,32-34,39-40,61-62,76H,21-26,30-31,35-36H2,1-12H3,(H2,63,65,66,67,73,74)/p+1
• InChIKey: VWTAGZKLDVLXNV-UHFFFAOYSA-O
• XLogP: 10.35
• TPSA: 193.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1129.56
LogP ≤ 5	10.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide (CID 123187535) is N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide is Cc1cc(CSc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc(C(=O)N2CCN(C(=O)CCC(C)(C)C(C)NCc3ccc4c(c3)nc(NC(=O)c3ccc(-c5c[nH][n+](C)c5)s3)n4CC(C)(C)O)CC2)c1C.

What is the InChIKey of N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide?

The InChIKey is VWTAGZKLDVLXNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H77N11O5S3/c1-37-27-43(35-77-52-33-63-57(79-52)67-53(73)44-16-13-41(14-17-44)30-61-39(3)58(5,6)7)28-46(38(37)2)55(75)70-25-23-69(24-26-70)51(72)21-22-59(8,9)40(4)62-31-42-15-18-48-47(29-42)65-56(71(48)36-60(10,11)76)66-54(74)50-20-19-49(78-50)45-32-64-68(12)34-45/h13-20,27-29,32-34,39-40,61-62,76H,21-26,30-31,35-36H2,1-12H3,(H2,63,65,66,67,73,74)/p+1.

What are the key properties of N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide?

N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide has a molecular weight of 1129.56 g/mol, XLogP of 10.35, 21 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[6-[4-[5-[[2-[[4-[(3,3-dimethylbutan-2-ylamino)methyl]benzoyl]amino]-1,3-thiazol-5-yl]sulfanylmethyl]-2,3-dimethylbenzoyl]piperazin-1-yl]-3,3-dimethyl-6-oxohexan-2-yl]amino]methyl]-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-5-(2-methyl-1H-pyrazol-2-ium-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 123187535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).