N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide

C53H70N12O12S2 — CID 130358743

About N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide

N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide (PubChem CID 130358743) has the molecular formula C53H70N12O12S2 and a molecular weight of 1131.35 g/mol. Its IUPAC name is N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide
• PubChem CID: 130358743
• Molecular Formula: C53H70N12O12S2
• Molecular Weight: 1131.35 g/mol
• Exact Mass: 1130.47
• IUPAC Name: N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide
• SMILES: CSCSC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OCC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C53H70N12O12S2/c1-28(2)42-52(74)76-22-21-37(60-45(67)38-23-54-33-17-13-15-19-35(33)58-38)44(66)56-30(5)48(70)62(8)32(7)50(72)64(10)43(29(3)4)53(75)77-25-40(61-46(68)39-24-55-34-18-14-16-20-36(34)59-39)47(69)57-31(6)49(71)63(9)41(26-79-27-78-12)51(73)65(42)11/h13-20,23-24,28-32,37,40-43H,21-22,25-27H2,1-12H3,(H,56,66)(H,57,69)(H,60,67)(H,61,68)/t30-,31-,32-,37+,40+,41-,42-,43-/m0/s1
• InChIKey: LSDMGAUXIVGMNL-PNJAWQLASA-N
• XLogP: 1.66
• TPSA: 301.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1131.35
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide (CID 130358743) is N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide is CSCSC[C@H]1C(=O)N(C)[C@@H](C(C)C)C(=O)OCC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N1C.

What is the InChIKey of N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide?

The InChIKey is LSDMGAUXIVGMNL-PNJAWQLASA-N. The full InChI is InChI=1S/C53H70N12O12S2/c1-28(2)42-52(74)76-22-21-37(60-45(67)38-23-54-33-17-13-15-19-35(33)58-38)44(66)56-30(5)48(70)62(8)32(7)50(72)64(10)43(29(3)4)53(75)77-25-40(61-46(68)39-24-55-34-18-14-16-20-36(34)59-39)47(69)57-31(6)49(71)63(9)41(26-79-27-78-12)51(73)65(42)11/h13-20,23-24,28-32,37,40-43H,21-22,25-27H2,1-12H3,(H,56,66)(H,57,69)(H,60,67)(H,61,68)/t30-,31-,32-,37+,40+,41-,42-,43-/m0/s1.

What are the key properties of N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide?

N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide has a molecular weight of 1131.35 g/mol, XLogP of 1.66, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R,9S,12R,16S,19S,22S,25R)-4,7,9,17,19,20,22-heptamethyl-6-(methylsulfanylmethylsulfanylmethyl)-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-12-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacycloheptacos-25-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 130358743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).