N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide

C59H75N11O5S3 — CID 144857730

About N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide

N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide (PubChem CID 144857730) has the molecular formula C59H75N11O5S3 and a molecular weight of 1114.52 g/mol. Its IUPAC name is N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide
• PubChem CID: 144857730
• Molecular Formula: C59H75N11O5S3
• Molecular Weight: 1114.52 g/mol
• Exact Mass: 1113.51
• IUPAC Name: N-[5-[[[(2S)-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-(1H-pyrazol-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@H](C)NCc3ccc4c(c3)nc(NC(=O)c3ccc(-c5cn[nH]c5)s3)n4CC(C)(C)O)CC2)c1C
• InChI: InChI=1S/C59H75N11O5S3/c1-36-26-42(34-76-51-33-62-56(78-51)67-52(72)43-15-12-40(13-16-43)29-60-38(3)57(5,6)7)27-45(37(36)2)54(74)69-24-22-68(23-25-69)50(71)20-21-58(8,9)39(4)61-30-41-14-17-47-46(28-41)65-55(70(47)35-59(10,11)75)66-53(73)49-19-18-48(77-49)44-31-63-64-32-44/h12-19,26-28,31-33,38-39,60-61,75H,20-25,29-30,34-35H2,1-11H3,(H,63,64)(H,62,67,72)(H,65,66,73)/t38?,39-/m0/s1
• InChIKey: TVUFJCUFTQZHAI-RVFUZGKFSA-N
• XLogP: 10.92
• TPSA: 202.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1114.52
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The IUPAC name of N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide (CID 144857730) is N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide.

What is the SMILES notation for N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The canonical SMILES for N-[5-[[[(2S)-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-(1H-pyrazol-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@H](C)NCc3ccc4c(c3)nc(NC(=O)c3ccc(-c5cn[nH]c5)s3)n4CC(C)(C)O)CC2)c1C.

What is the InChIKey of N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

The InChIKey is TVUFJCUFTQZHAI-RVFUZGKFSA-N. The full InChI is InChI=1S/C59H75N11O5S3/c1-36-26-42(34-76-51-33-62-56(78-51)67-52(72)43-15-12-40(13-16-43)29-60-38(3)57(5,6)7)27-45(37(36)2)54(74)69-24-22-68(23-25-69)50(71)20-21-58(8,9)39(4)61-30-41-14-17-47-46(28-41)65-55(70(47)35-59(10,11)75)66-53(73)49-19-18-48(77-49)44-31-63-64-32-44/h12-19,26-28,31-33,38-39,60-61,75H,20-25,29-30,34-35H2,1-11H3,(H,63,64)(H,62,67,72)(H,65,66,73)/t38?,39-/m0/s1.

What are the key properties of N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide?

N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide has a molecular weight of 1114.52 g/mol, XLogP of 10.92, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[[(2S)-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-(1H-pyrazol-4-yl)thiophene-2-carboxamide is sourced from PubChem (CID 144857730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).