N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide

C66H80N12O10 — CID 24878778

IUPACN-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N1C
InChIInChI=1S/C66H80N12O10/c1-41(2)33-55-65(87)73(5)39-57(79)75(7)53(35-43-21-13-11-14-22-43)62(84)68-38-52(72-60(82)50-32-30-46-26-18-20-28-48(46)70-50)64(86)78(10)56(34-42(3)4)66(88)74(6)40-58(80)76(8)54(36-44-23-15-12-16-24-44)61(83)67-37-51(63(85)77(55)9)71-59(81)49-31-29-45-25-17-19-27-47(45)69-49/h11-32,41-42,51-56H,33-40H2,1-10H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1
InChIKeyPPYAYYXKJVIFDD-FMBXVYBVSA-N
MW1201.44 g/mol
LogP3.73
Rot. Bonds12

About N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide

N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide (PubChem CID 24878778) has the molecular formula C66H80N12O10 and a molecular weight of 1201.44 g/mol. Its IUPAC name is N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide
PubChem CID24878778
Molecular FormulaC66H80N12O10
Molecular Weight1201.44 g/mol
Exact Mass1200.61
IUPAC NameN-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide
SMILESCC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N1C
InChIInChI=1S/C66H80N12O10/c1-41(2)33-55-65(87)73(5)39-57(79)75(7)53(35-43-21-13-11-14-22-43)62(84)68-38-52(72-60(82)50-32-30-46-26-18-20-28-48(46)70-50)64(86)78(10)56(34-42(3)4)66(88)74(6)40-58(80)76(8)54(36-44-23-15-12-16-24-44)61(83)67-37-51(63(85)77(55)9)71-59(81)49-31-29-45-25-17-19-27-47(45)69-49/h11-32,41-42,51-56H,33-40H2,1-10H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1
InChIKeyPPYAYYXKJVIFDD-FMBXVYBVSA-N
XLogP3.73
TPSA264.04 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.44
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide?
The IUPAC name of N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide (CID 24878778) is N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide.
What is the SMILES notation for N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide?
The canonical SMILES for N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide is CC(C)C[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NC[C@H](NC(=O)c2ccc3ccccc3n2)C(=O)N1C.
What is the InChIKey of N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide?
The InChIKey is PPYAYYXKJVIFDD-FMBXVYBVSA-N. The full InChI is InChI=1S/C66H80N12O10/c1-41(2)33-55-65(87)73(5)39-57(79)75(7)53(35-43-21-13-11-14-22-43)62(84)68-38-52(72-60(82)50-32-30-46-26-18-20-28-48(46)70-50)64(86)78(10)56(34-42(3)4)66(88)74(6)40-58(80)76(8)54(36-44-23-15-12-16-24-44)61(83)67-37-51(63(85)77(55)9)71-59(81)49-31-29-45-25-17-19-27-47(45)69-49/h11-32,41-42,51-56H,33-40H2,1-10H3,(H,67,83)(H,68,84)(H,71,81)(H,72,82)/t51-,52-,53-,54-,55-,56-/m0/s1.
What are the key properties of N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide?
N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide has a molecular weight of 1201.44 g/mol, XLogP of 3.73, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,8S,12S,15S,21S,25S)-8,21-dibenzyl-1,4,7,14,17,20-hexamethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,19,22,26-octaoxo-25-(quinoline-2-carbonylamino)-1,4,7,10,14,17,20,23-octazacyclohexacos-12-yl]quinoline-2-carboxamide is sourced from PubChem (CID 24878778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).