N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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

C46H56N14O10S2 — CID 102214772

IUPACN-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c3cnc4ccccc4n3)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C46H56N14O10S2/c1-21(2)35-45(69)49-17-31(55-41(65)29-15-47-25-11-7-9-13-27(25)53-29)39(63)51-24(6)38(62)58-34-20-72-71-19-33(43(67)59-35)57-37(61)23(5)52-40(64)32(18-50-46(70)36(22(3)4)60-44(34)68)56-42(66)30-16-48-26-12-8-10-14-28(26)54-30/h7-16,21-24,31-36H,17-20H2,1-6H3,(H,49,69)(H,50,70)(H,51,63)(H,52,64)(H,55,65)(H,56,66)(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t23-,24-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyIVXKLNOGTROCKI-WEBFXFNWSA-N
MW1029.18 g/mol
LogP-1.63
Rot. Bonds6

About N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 102214772) has the molecular formula C46H56N14O10S2 and a molecular weight of 1029.18 g/mol. Its IUPAC name is N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 NameN-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 CID102214772
Molecular FormulaC46H56N14O10S2
Molecular Weight1029.18 g/mol
Exact Mass1028.37
IUPAC NameN-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c3cnc4ccccc4n3)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C46H56N14O10S2/c1-21(2)35-45(69)49-17-31(55-41(65)29-15-47-25-11-7-9-13-27(25)53-29)39(63)51-24(6)38(62)58-34-20-72-71-19-33(43(67)59-35)57-37(61)23(5)52-40(64)32(18-50-46(70)36(22(3)4)60-44(34)68)56-42(66)30-16-48-26-12-8-10-14-28(26)54-30/h7-16,21-24,31-36H,17-20H2,1-6H3,(H,49,69)(H,50,70)(H,51,63)(H,52,64)(H,55,65)(H,56,66)(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t23-,24-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyIVXKLNOGTROCKI-WEBFXFNWSA-N
XLogP-1.63
TPSA342.56 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.18
LogP ≤ 5-1.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 with MolForge

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Related Compounds

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
2-(4-amino-2-oxopyrimidin-1-yl)-N-[(1R,4S,7S,11S,14R,17S,20S,24S)-20-[[2-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-28,29-dithia-2,5,9,12,15,18,22,25-octazabicyclo[12.12.4]triacontan-7-yl]acetamide
CID 102214770
N-[(1R,4S,7S,11S,14R,17S,20S,24S)-2,4,12,15,17,25-hexamethyl-27-methylsulfinyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CID 73345556
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
N-pyrrolidin-3-ylquinoxaline-2-carboxamide
CID 113265403
N-cyclooctylquinoxaline-2-carboxamide
CID 22136387
N-[(3R)-piperidin-3-yl]quinoxaline-2-carboxamide
CID 105061101
N-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-4-yl)quinoxaline-2-carboxamide
CID 144569816
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
N-[(10R,13S,16S)-10-benzyl-13-methyl-6,9,12,15-tetraoxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.2.2]docosa-1(20),18,21-triene-7,1'-cyclopropane]-16-yl]quinoxaline-2-carboxamide
CID 137340354
N-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CID 162816172
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CID 139589576

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 102214772) is N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c3cnc4ccccc4n3)CNC1=O)C(=O)N[C@@H](C(C)C)C(=O)NC[C@H](NC(=O)c1cnc3ccccc3n1)C(=O)N[C@@H](C)C(=O)N2.
What is the InChIKey of N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 IVXKLNOGTROCKI-WEBFXFNWSA-N. The full InChI is InChI=1S/C46H56N14O10S2/c1-21(2)35-45(69)49-17-31(55-41(65)29-15-47-25-11-7-9-13-27(25)53-29)39(63)51-24(6)38(62)58-34-20-72-71-19-33(43(67)59-35)57-37(61)23(5)52-40(64)32(18-50-46(70)36(22(3)4)60-44(34)68)56-42(66)30-16-48-26-12-8-10-14-28(26)54-30/h7-16,21-24,31-36H,17-20H2,1-6H3,(H,49,69)(H,50,70)(H,51,63)(H,52,64)(H,55,65)(H,56,66)(H,57,61)(H,58,62)(H,59,67)(H,60,68)/t23-,24-,31-,32-,33-,34-,35-,36-/m0/s1.
What are the key properties of N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 1029.18 g/mol, XLogP of -1.63, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S,7S,11S,14R,17S,20S,24S)-4,17-dimethyl-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 102214772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).