N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

C50H64N14O10S2 — CID 10606139

About N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (PubChem CID 10606139) has the molecular formula C50H64N14O10S2 and a molecular weight of 1085.28 g/mol. Its IUPAC name is N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 10606139
• Molecular Formula: C50H64N14O10S2
• Molecular Weight: 1085.28 g/mol
• Exact Mass: 1084.44
• IUPAC Name: N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
• SMILES: CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)CNC(=O)[C@H](C(C)C)N(C)C2=O
• InChI: InChI=1S/C50H64N14O10S2/c1-25(2)39-45(69)53-21-35(59-43(67)33-19-51-29-15-11-13-17-31(29)57-33)41(65)55-28(6)48(72)62(8)38-24-76-75-23-37(49(73)63(39)9)61(7)47(71)27(5)56-42(66)36(22-54-46(70)40(26(3)4)64(10)50(38)74)60-44(68)34-20-52-30-16-12-14-18-32(30)58-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,59,67)(H,60,68)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1
• InChIKey: LLVAMHQEZLYHAD-IITWSDOJSA-N
• XLogP: -0.26
• TPSA: 307.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.28
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	6
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-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (CID 10606139) is N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)CNC(=O)[C@H](C(C)C)N(C)C2=O.

What is the InChIKey of N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?

The InChIKey is LLVAMHQEZLYHAD-IITWSDOJSA-N. The full InChI is InChI=1S/C50H64N14O10S2/c1-25(2)39-45(69)53-21-35(59-43(67)33-19-51-29-15-11-13-17-31(29)57-33)41(65)55-28(6)48(72)62(8)38-24-76-75-23-37(49(73)63(39)9)61(7)47(71)27(5)56-42(66)36(22-54-46(70)40(26(3)4)64(10)50(38)74)60-44(68)34-20-52-30-16-12-14-18-32(30)58-34/h11-20,25-28,35-40H,21-24H2,1-10H3,(H,53,69)(H,54,70)(H,55,65)(H,56,66)(H,59,67)(H,60,68)/t27-,28-,35+,36+,37-,38-,39-,40-/m0/s1.

What are the key properties of N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?

N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide has a molecular weight of 1085.28 g/mol, XLogP of -0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10606139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).