N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

C44H46N12O10S4 — CID 10191729

About N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (PubChem CID 10191729) has the molecular formula C44H46N12O10S4 and a molecular weight of 1031.19 g/mol. Its IUPAC name is N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
• PubChem CID: 10191729
• Molecular Formula: C44H46N12O10S4
• Molecular Weight: 1031.19 g/mol
• Exact Mass: 1030.23
• IUPAC Name: N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
• SMILES: C=C1C(=O)SC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)CSC(=O)C(=C)N(C)C2=O
• InChI: InChI=1S/C44H46N12O10S4/c1-23-43(65)67-19-31(51-39(61)29-15-45-25-11-7-9-13-27(25)49-29)37(59)47-18-36(58)56(6)34-22-70-69-21-33(41(63)53(23)3)55(5)35(57)17-48-38(60)32(20-68-44(66)24(2)54(4)42(34)64)52-40(62)30-16-46-26-12-8-10-14-28(26)50-30/h7-16,31-34H,1-2,17-22H2,3-6H3,(H,47,59)(H,48,60)(H,51,61)(H,52,62)/t31-,32-,33+,34+/m1/s1
• InChIKey: VZRKUSIYQAUQOY-WZJLIZBTSA-N
• XLogP: 0.23
• TPSA: 283.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.19
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (CID 10191729) is N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.

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

The canonical SMILES for N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is C=C1C(=O)SC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)NCC(=O)N(C)[C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)CNC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)CSC(=O)C(=C)N(C)C2=O.

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

The InChIKey is VZRKUSIYQAUQOY-WZJLIZBTSA-N. The full InChI is InChI=1S/C44H46N12O10S4/c1-23-43(65)67-19-31(51-39(61)29-15-45-25-11-7-9-13-27(25)49-29)37(59)47-18-36(58)56(6)34-22-70-69-21-33(41(63)53(23)3)55(5)35(57)17-48-38(60)32(20-68-44(66)24(2)54(4)42(34)64)52-40(62)30-16-46-26-12-8-10-14-28(26)50-30/h7-16,31-34H,1-2,17-22H2,3-6H3,(H,47,59)(H,48,60)(H,51,61)(H,52,62)/t31-,32-,33+,34+/m1/s1.

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

N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide has a molecular weight of 1031.19 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,7S,14R,20S)-2,12,15,25-tetramethyl-11,24-dimethylidene-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 10191729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).