N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

C52H65N11O13S2 — CID 162816172

About N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide (PubChem CID 162816172) has the molecular formula C52H65N11O13S2 and a molecular weight of 1116.29 g/mol. Its IUPAC name is N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 162816172
• Molecular Formula: C52H65N11O13S2
• Molecular Weight: 1116.29 g/mol
• Exact Mass: 1115.42
• IUPAC Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
• SMILES: CS[C@@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)N[C@@H](C)C(=O)N2C
• InChI: InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52+/m0/s1
• InChIKey: ZEPHHYQCQZIXDY-WLYSYAHQSA-N
• XLogP: 0.95
• TPSA: 309.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.29
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide (CID 162816172) is N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide is CS[C@@H]1SC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c3cnc4ccccc4n3)C(=O)N[C@@H](C)C(=O)N(C)[C@@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1nc3ccccc3cc1O)C(=O)N[C@@H](C)C(=O)N2C.

What is the InChIKey of N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide?

The InChIKey is ZEPHHYQCQZIXDY-WLYSYAHQSA-N. The full InChI is InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,67)(H,55,66)(H,58,65)(H,59,68)/t27-,28-,34+,35+,36-,39-,40-,41+,52+/m0/s1.

What are the key properties of N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide?

N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide has a molecular weight of 1116.29 g/mol, XLogP of 0.95, 7 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 162816172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).