N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

C52H66N12O12 — CID 155557109

IUPACN-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CCCC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
InChIInChI=1S/C52H66N12O12/c1-27(2)41-51(73)75-25-37(59-43(65)35-23-53-31-17-11-13-19-33(31)57-35)45(67)55-30(6)48(70)62(8)40-22-16-15-21-39(49(71)63(41)9)61(7)47(69)29(5)56-46(68)38(26-76-52(74)42(28(3)4)64(10)50(40)72)60-44(66)36-24-54-32-18-12-14-20-34(32)58-36/h11-14,17-20,23-24,27-30,37-42H,15-16,21-22,25-26H2,1-10H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t29-,30-,37+,38+,39-,40-,41-,42-/m0/s1
InChIKeyKNBSMEVBAKUXDL-ZWYPQFCXSA-N
MW1051.17 g/mol
LogP0.77
Rot. Bonds6

About N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide

N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (PubChem CID 155557109) has the molecular formula C52H66N12O12 and a molecular weight of 1051.17 g/mol. Its IUPAC name is N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
PubChem CID155557109
Molecular FormulaC52H66N12O12
Molecular Weight1051.17 g/mol
Exact Mass1050.49
IUPAC NameN-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CCCC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O
InChIInChI=1S/C52H66N12O12/c1-27(2)41-51(73)75-25-37(59-43(65)35-23-53-31-17-11-13-19-33(31)57-35)45(67)55-30(6)48(70)62(8)40-22-16-15-21-39(49(71)63(41)9)61(7)47(69)29(5)56-46(68)38(26-76-52(74)42(28(3)4)64(10)50(40)72)60-44(66)36-24-54-32-18-12-14-20-34(32)58-36/h11-14,17-20,23-24,27-30,37-42H,15-16,21-22,25-26H2,1-10H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t29-,30-,37+,38+,39-,40-,41-,42-/m0/s1
InChIKeyKNBSMEVBAKUXDL-ZWYPQFCXSA-N
XLogP0.77
TPSA301.80 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.17
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[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-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide (CID 155557109) is N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3ccccc3n2)C(=O)N[C@@H](C)C(=O)N(C)[C@H]2CCCC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@H](NC(=O)c1cnc3ccccc3n1)COC(=O)[C@H](C(C)C)N(C)C2=O.
What is the InChIKey of N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?
The InChIKey is KNBSMEVBAKUXDL-ZWYPQFCXSA-N. The full InChI is InChI=1S/C52H66N12O12/c1-27(2)41-51(73)75-25-37(59-43(65)35-23-53-31-17-11-13-19-33(31)57-35)45(67)55-30(6)48(70)62(8)40-22-16-15-21-39(49(71)63(41)9)61(7)47(69)29(5)56-46(68)38(26-76-52(74)42(28(3)4)64(10)50(40)72)60-44(66)36-24-54-32-18-12-14-20-34(32)58-36/h11-14,17-20,23-24,27-30,37-42H,15-16,21-22,25-26H2,1-10H3,(H,55,67)(H,56,68)(H,59,65)(H,60,66)/t29-,30-,37+,38+,39-,40-,41-,42-/m0/s1.
What are the key properties of N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide?
N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide has a molecular weight of 1051.17 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,7R,11S,14S,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)-9,22-dioxa-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 155557109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).