N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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

C48H60N14O10S4 — CID 71746615

IUPACN-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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
SMILESCSC[C@H]1C(=O)N(C)C[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)CN(C)C(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C48H60N14O10S4/c1-57-21-33(55-43(67)31-17-49-27-13-9-11-15-29(27)53-31)41(65)51-19-39(63)60(4)38-26-76-75-25-37(47(71)61(5)35(23-73-7)45(57)69)59(3)40(64)20-52-42(66)34(22-58(2)46(70)36(24-74-8)62(6)48(38)72)56-44(68)32-18-50-28-14-10-12-16-30(28)54-32/h9-18,33-38H,19-26H2,1-8H3,(H,51,65)(H,52,66)(H,55,67)(H,56,68)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyIFZKGDBQHJEUON-BAWVVKEJSA-N
MW1121.36 g/mol
LogP-0.94
Rot. Bonds8

About N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 71746615) has the molecular formula C48H60N14O10S4 and a molecular weight of 1121.36 g/mol. Its IUPAC name is N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 NameN-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 CID71746615
Molecular FormulaC48H60N14O10S4
Molecular Weight1121.36 g/mol
Exact Mass1120.35
IUPAC NameN-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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
SMILESCSC[C@H]1C(=O)N(C)C[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)CN(C)C(=O)[C@H](CSC)N(C)C2=O
InChIInChI=1S/C48H60N14O10S4/c1-57-21-33(55-43(67)31-17-49-27-13-9-11-15-29(27)53-31)41(65)51-19-39(63)60(4)38-26-76-75-25-37(47(71)61(5)35(23-73-7)45(57)69)59(3)40(64)20-52-42(66)34(22-58(2)46(70)36(24-74-8)62(6)48(38)72)56-44(68)32-18-50-28-14-10-12-16-30(28)54-32/h9-18,33-38H,19-26H2,1-8H3,(H,51,65)(H,52,66)(H,55,67)(H,56,68)/t33-,34-,35+,36+,37+,38+/m1/s1
InChIKeyIFZKGDBQHJEUON-BAWVVKEJSA-N
XLogP-0.94
TPSA289.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 71746615) is N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 CSC[C@H]1C(=O)N(C)C[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)CN(C)C(=O)[C@H](CSC)N(C)C2=O.
What is the InChIKey of N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 IFZKGDBQHJEUON-BAWVVKEJSA-N. The full InChI is InChI=1S/C48H60N14O10S4/c1-57-21-33(55-43(67)31-17-49-27-13-9-11-15-29(27)53-31)41(65)51-19-39(63)60(4)38-26-76-75-25-37(47(71)61(5)35(23-73-7)45(57)69)59(3)40(64)20-52-42(66)34(22-58(2)46(70)36(24-74-8)62(6)48(38)72)56-44(68)32-18-50-28-14-10-12-16-30(28)54-32/h9-18,33-38H,19-26H2,1-8H3,(H,51,65)(H,52,66)(H,55,67)(H,56,68)/t33-,34-,35+,36+,37+,38+/m1/s1.
What are the key properties of N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 1121.36 g/mol, XLogP of -0.94, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,7R,11R,14R,20R,24R)-2,9,12,15,22,25-hexamethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-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 71746615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).