N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide

C54H68N10O12S2 — CID 163037767

About N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide

N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide (PubChem CID 163037767) has the molecular formula C54H68N10O12S2 and a molecular weight of 1113.33 g/mol. Its IUPAC name is N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide
• PubChem CID: 163037767
• Molecular Formula: C54H68N10O12S2
• Molecular Weight: 1113.33 g/mol
• Exact Mass: 1112.45
• IUPAC Name: N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide
• SMILES: Cc1ccc2nc(C(=O)NC3COC(=O)C(C(C)C)N(C)C(=O)C4CSSCC(C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c5ccc6cc(C)ccc6n5)C(=O)NC(C)C(=O)N4C)N(C)C(=O)C(C)NC3=O)ccc2c1
• InChI: InChI=1S/C54H68N10O12S2/c1-27(2)43-53(73)75-23-39(59-45(65)37-19-15-33-21-29(5)13-17-35(33)57-37)47(67)55-32(8)50(70)62(10)42-26-78-77-25-41(51(71)63(43)11)61(9)49(69)31(7)56-48(68)40(24-76-54(74)44(28(3)4)64(12)52(42)72)60-46(66)38-20-16-34-22-30(6)14-18-36(34)58-38/h13-22,27-28,31-32,39-44H,23-26H2,1-12H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)
• InChIKey: SIHKHMFENGXLJX-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 276.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.33
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide?

The IUPAC name of N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide (CID 163037767) is N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide.

What is the SMILES notation for N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide?

The canonical SMILES for N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide is Cc1ccc2nc(C(=O)NC3COC(=O)C(C(C)C)N(C)C(=O)C4CSSCC(C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c5ccc6cc(C)ccc6n5)C(=O)NC(C)C(=O)N4C)N(C)C(=O)C(C)NC3=O)ccc2c1.

What is the InChIKey of N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide?

The InChIKey is SIHKHMFENGXLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N10O12S2/c1-27(2)43-53(73)75-23-39(59-45(65)37-19-15-33-21-29(5)13-17-35(33)57-37)47(67)55-32(8)50(70)62(10)42-26-78-77-25-41(51(71)63(43)11)61(9)49(69)31(7)56-48(68)40(24-76-54(74)44(28(3)4)64(12)52(42)72)60-46(66)38-20-16-34-22-30(6)14-18-36(34)58-38/h13-22,27-28,31-32,39-44H,23-26H2,1-12H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66).

What are the key properties of N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide?

N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide has a molecular weight of 1113.33 g/mol, XLogP of 2.42, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide is sourced from PubChem (CID 163037767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).