N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide

C56H87N11O11S2 — CID 143249538

About N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide (PubChem CID 143249538) has the molecular formula C56H87N11O11S2 and a molecular weight of 1154.51 g/mol. Its IUPAC name is N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide.

Molecular Properties

• Compound Name: N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide
• PubChem CID: 143249538
• Molecular Formula: C56H87N11O11S2
• Molecular Weight: 1154.51 g/mol
• Exact Mass: 1153.60
• IUPAC Name: N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide
• SMILES: [H]/N=C(\N)c1ccc(CC(NC(=O)C(CC(=O)NCCCC(=O)NC(CCCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)C(=O)NCCOCCOCCC)NS(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1
• InChI: InChI=1S/C56H87N11O11S2/c1-6-28-77-30-31-78-29-25-61-53(71)41(15-10-11-23-59-47(68)17-9-8-16-46-50-44(35-79-46)64-56(74)65-50)62-48(69)18-14-24-60-49(70)34-42(66-80(75)51-36(2)32-45(76-5)37(3)38(51)4)54(72)63-43(55(73)67-26-12-7-13-27-67)33-39-19-21-40(22-20-39)52(57)58/h19-22,32,41-44,46,50,66H,6-18,23-31,33-35H2,1-5H3,(H3,57,58)(H,59,68)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H2,64,65,74)/t41?,42?,43?,44?,46-,50?,80?/m0/s1
• InChIKey: UIIOJFOSAQLUAG-KFAMCBEVSA-N
• XLogP: 2.97
• TPSA: 313.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide?

The IUPAC name of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide (CID 143249538) is N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide.

What is the SMILES notation for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide?

The canonical SMILES for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide is [H]/N=C(\N)c1ccc(CC(NC(=O)C(CC(=O)NCCCC(=O)NC(CCCCNC(=O)CCCC[C@@H]2SCC3NC(=O)NC32)C(=O)NCCOCCOCCC)NS(=O)c2c(C)cc(OC)c(C)c2C)C(=O)N2CCCCC2)cc1.

What is the InChIKey of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide?

The InChIKey is UIIOJFOSAQLUAG-KFAMCBEVSA-N. The full InChI is InChI=1S/C56H87N11O11S2/c1-6-28-77-30-31-78-29-25-61-53(71)41(15-10-11-23-59-47(68)17-9-8-16-46-50-44(35-79-46)64-56(74)65-50)62-48(69)18-14-24-60-49(70)34-42(66-80(75)51-36(2)32-45(76-5)37(3)38(51)4)54(72)63-43(55(73)67-26-12-7-13-27-67)33-39-19-21-40(22-20-39)52(57)58/h19-22,32,41-44,46,50,66H,6-18,23-31,33-35H2,1-5H3,(H3,57,58)(H,59,68)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H2,64,65,74)/t41?,42?,43?,44?,46-,50?,80?/m0/s1.

What are the key properties of N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide?

N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide has a molecular weight of 1154.51 g/mol, XLogP of 2.97, 36 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfinylamino]-N'-[4-oxo-4-[[1-oxo-6-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-[2-(2-propoxyethoxy)ethylamino]hexan-2-yl]amino]butyl]butanediamide is sourced from PubChem (CID 143249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).