N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide

C50H68N8O6S — CID 162045225

About N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide

N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide (PubChem CID 162045225) has the molecular formula C50H68N8O6S and a molecular weight of 909.21 g/mol. Its IUPAC name is N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide
• PubChem CID: 162045225
• Molecular Formula: C50H68N8O6S
• Molecular Weight: 909.21 g/mol
• Exact Mass: 908.50
• IUPAC Name: N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)C1CC=Cc2sc(N3CCOCC3)nc21)C(c1ccccc1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C50H68N8O6S/c1-34(51-2)45(59)54-42(37-22-12-7-13-23-37)49(63)58-29-17-25-39(58)47(61)55-44(41(35-18-8-5-9-19-35)36-20-10-6-11-21-36)48(62)53-28-15-4-3-14-27-52-46(60)38-24-16-26-40-43(38)56-50(65-40)57-30-32-64-33-31-57/h5-6,8-11,16,18-21,26,34,37-39,41-42,44,51H,3-4,7,12-15,17,22-25,27-33H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)(H,55,61)/t34-,38?,39?,42-,44-/m0/s1
• InChIKey: YXUIJZNVMGOQBB-BCCYKRGVSA-N
• XLogP: 5.25
• TPSA: 174.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.21
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide?

The IUPAC name of N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide (CID 162045225) is N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide.

What is the SMILES notation for N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide?

The canonical SMILES for N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)C1CC=Cc2sc(N3CCOCC3)nc21)C(c1ccccc1)c1ccccc1)C1CCCCC1.

What is the InChIKey of N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide?

The InChIKey is YXUIJZNVMGOQBB-BCCYKRGVSA-N. The full InChI is InChI=1S/C50H68N8O6S/c1-34(51-2)45(59)54-42(37-22-12-7-13-23-37)49(63)58-29-17-25-39(58)47(61)55-44(41(35-18-8-5-9-19-35)36-20-10-6-11-21-36)48(62)53-28-15-4-3-14-27-52-46(60)38-24-16-26-40-43(38)56-50(65-40)57-30-32-64-33-31-57/h5-6,8-11,16,18-21,26,34,37-39,41-42,44,51H,3-4,7,12-15,17,22-25,27-33H2,1-2H3,(H,52,60)(H,53,62)(H,54,59)(H,55,61)/t34-,38?,39?,42-,44-/m0/s1.

What are the key properties of N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide?

N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide has a molecular weight of 909.21 g/mol, XLogP of 5.25, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(2S)-2-[[1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]hexyl]-2-morpholin-4-yl-4,5-dihydro-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 162045225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).