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

C52H68N12O12S2 — CID 135057914

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

N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide (PubChem CID 135057914) has the molecular formula C52H68N12O12S2 and a molecular weight of 1117.32 g/mol. Its IUPAC name is N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide
• PubChem CID: 135057914
• Molecular Formula: C52H68N12O12S2
• Molecular Weight: 1117.32 g/mol
• Exact Mass: 1116.45
• IUPAC Name: N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide
• SMILES: CSC(SC)[C@H]1C(=O)N(C)C(C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)C(C(C)C)C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C52H68N12O12S2/c1-26(2)39-50(73)75-24-38(60-43(66)36-23-54-32-19-15-17-21-34(32)58-36)45(68)56-29(6)47(70)64(11)41(52(77-12)78-13)49(72)63(10)40(27(3)4)51(74)76-25-37(59-42(65)35-22-53-31-18-14-16-20-33(31)57-35)44(67)55-28(5)46(69)61(8)30(7)48(71)62(39)9/h14-23,26-30,37-41,52H,24-25H2,1-13H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t28-,29-,30-,37+,38+,39?,40?,41+/m0/s1
• InChIKey: JRIDQDVCWVOQBP-NRAXIWCISA-N
• XLogP: 1.27
• TPSA: 301.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.32
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide (CID 135057914) is N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide.

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

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

The InChIKey is JRIDQDVCWVOQBP-NRAXIWCISA-N. The full InChI is InChI=1S/C52H68N12O12S2/c1-26(2)39-50(73)75-24-38(60-43(66)36-23-54-32-19-15-17-21-34(32)58-36)45(68)56-29(6)47(70)64(11)41(52(77-12)78-13)49(72)63(10)40(27(3)4)51(74)76-25-37(59-42(65)35-22-53-31-18-14-16-20-33(31)57-35)44(67)55-28(5)46(69)61(8)30(7)48(71)62(39)9/h14-23,26-30,37-41,52H,24-25H2,1-13H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t28-,29-,30-,37+,38+,39?,40?,41+/m0/s1.

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

N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide has a molecular weight of 1117.32 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R,9S,12R,19S,22S,25R)-6-[bis(methylsulfanyl)methyl]-4,7,9,17,19,20,22-heptamethyl-2,5,8,11,15,18,21,24-octaoxo-3,16-di(propan-2-yl)-25-(quinoxaline-2-carbonylamino)-1,14-dioxa-4,7,10,17,20,23-hexazacyclohexacos-12-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 135057914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).