N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide

C53H66N10O12S2 — CID 85144343

IUPACN-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide
SMILESCSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4c3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3c1)C(=O)NC(C)C(=O)N2C
InChIInChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)
InChIKeyZSPMUGHMAZVYBG-UHFFFAOYSA-N
MW1099.30 g/mol
LogP1.85
Rot. Bonds7

About N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide

N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide (PubChem CID 85144343) has the molecular formula C53H66N10O12S2 and a molecular weight of 1099.30 g/mol. Its IUPAC name is N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide
PubChem CID85144343
Molecular FormulaC53H66N10O12S2
Molecular Weight1099.30 g/mol
Exact Mass1098.43
IUPAC NameN-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide
SMILESCSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4c3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3c1)C(=O)NC(C)C(=O)N2C
InChIInChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65)
InChIKeyZSPMUGHMAZVYBG-UHFFFAOYSA-N
XLogP1.85
TPSA276.02 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.30
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide?
The IUPAC name of N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide (CID 85144343) is N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide?
The canonical SMILES for N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide is CSC1SCC2C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c3cnc4ccccc4c3)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C(C(C)C)C(=O)OCC(NC(=O)c1cnc3ccccc3c1)C(=O)NC(C)C(=O)N2C.
What is the InChIKey of N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide?
The InChIKey is ZSPMUGHMAZVYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66N10O12S2/c1-27(2)40-51(72)74-24-38(59-44(65)34-21-32-17-13-15-19-36(32)55-23-34)46(67)57-30(6)48(69)63(10)42-50(71)62(9)41(28(3)4)52(73)75-25-37(58-43(64)33-20-31-16-12-14-18-35(31)54-22-33)45(66)56-29(5)47(68)60(7)39(49(70)61(40)8)26-77-53(42)76-11/h12-23,27-30,37-42,53H,24-26H2,1-11H3,(H,56,66)(H,57,67)(H,58,64)(H,59,65).
What are the key properties of N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide?
N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide has a molecular weight of 1099.30 g/mol, XLogP of 1.85, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoline-3-carboxamide is sourced from PubChem (CID 85144343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).