(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C64H85N9O8S — CID 170001335

About (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 170001335) has the molecular formula C64H85N9O8S and a molecular weight of 1140.51 g/mol. Its IUPAC name is (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 170001335
• Molecular Formula: C64H85N9O8S
• Molecular Weight: 1140.51 g/mol
• Exact Mass: 1139.62
• IUPAC Name: (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: C=C(N/C(=N\C)C1(Nc2cccc(C(=O)NCc3cccc(OCCCCCCOCCOCCOCCC(=O)NC(C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)c3)c2)CCNCC1)c1ccncc1
• InChI: InChI=1S/C64H85N9O8S/c1-46-26-41-82-57(46)51-21-19-48(20-22-51)44-69-60(76)55-18-13-33-73(55)61(77)58(63(3,4)5)71-56(74)25-36-79-38-40-80-39-37-78-34-9-7-8-10-35-81-54-17-11-14-49(42-54)45-68-59(75)52-15-12-16-53(43-52)72-64(27-31-67-32-28-64)62(65-6)70-47(2)50-23-29-66-30-24-50/h11-12,14-17,19-24,26,29-30,41-43,55,58,67,72H,2,7-10,13,18,25,27-28,31-40,44-45H2,1,3-6H3,(H,65,70)(H,68,75)(H,69,76)(H,71,74)/t55-,58?/m0/s1
• InChIKey: UOSMFXRDWAJPAX-HSAPOMSBSA-N
• XLogP: 9.09
• TPSA: 205.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1140.51
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 170001335) is (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C=C(N/C(=N\C)C1(Nc2cccc(C(=O)NCc3cccc(OCCCCCCOCCOCCOCCC(=O)NC(C(=O)N4CCC[C@H]4C(=O)NCc4ccc(-c5sccc5C)cc4)C(C)(C)C)c3)c2)CCNCC1)c1ccncc1.

What is the InChIKey of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UOSMFXRDWAJPAX-HSAPOMSBSA-N. The full InChI is InChI=1S/C64H85N9O8S/c1-46-26-41-82-57(46)51-21-19-48(20-22-51)44-69-60(76)55-18-13-33-73(55)61(77)58(63(3,4)5)71-56(74)25-36-79-38-40-80-39-37-78-34-9-7-8-10-35-81-54-17-11-14-49(42-54)45-68-59(75)52-15-12-16-53(43-52)72-64(27-31-67-32-28-64)62(65-6)70-47(2)50-23-29-66-30-24-50/h11-12,14-17,19-24,26,29-30,41-43,55,58,67,72H,2,7-10,13,18,25,27-28,31-40,44-45H2,1,3-6H3,(H,65,70)(H,68,75)(H,69,76)(H,71,74)/t55-,58?/m0/s1.

What are the key properties of (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1140.51 g/mol, XLogP of 9.09, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3,3-dimethyl-2-[3-[2-[2-[6-[3-[[[3-[[4-[N'-methyl-N-(1-pyridin-4-ylethenyl)carbamimidoyl]piperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]propanoylamino]butanoyl]-N-[[4-(3-methylthiophen-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 170001335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).