N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide

C60H76N12O14 — CID 59976538

IUPACN-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C60H76N12O14/c1-35(2)51-59(83)85-33-43(65-53(77)41-25-37-17-9-11-19-39(37)27-61-41)57(81)71-23-15-13-21-45(71)55(79)64-30-48(74)68(6)32-50(76)70(8)52(36(3)4)60(84)86-34-44(66-54(78)42-26-38-18-10-12-20-40(38)28-62-42)58(82)72-24-16-14-22-46(72)56(80)63-29-47(73)67(5)31-49(75)69(51)7/h9-12,17-20,25-28,35-36,43-46,51-52H,13-16,21-24,29-34H2,1-8H3,(H,63,80)(H,64,79)(H,65,77)(H,66,78)/t43-,44-,45+,46+,51+,52+/m1/s1
InChIKeyLJQVMRKAVKRKBN-HOYKXPLASA-N
MW1189.34 g/mol
LogP0.66
Rot. Bonds6

About N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide

N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide (PubChem CID 59976538) has the molecular formula C60H76N12O14 and a molecular weight of 1189.34 g/mol. Its IUPAC name is N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide
PubChem CID59976538
Molecular FormulaC60H76N12O14
Molecular Weight1189.34 g/mol
Exact Mass1188.56
IUPAC NameN-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide
SMILESCC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C60H76N12O14/c1-35(2)51-59(83)85-33-43(65-53(77)41-25-37-17-9-11-19-39(37)27-61-41)57(81)71-23-15-13-21-45(71)55(79)64-30-48(74)68(6)32-50(76)70(8)52(36(3)4)60(84)86-34-44(66-54(78)42-26-38-18-10-12-20-40(38)28-62-42)58(82)72-24-16-14-22-46(72)56(80)63-29-47(73)67(5)31-49(75)69(51)7/h9-12,17-20,25-28,35-36,43-46,51-52H,13-16,21-24,29-34H2,1-8H3,(H,63,80)(H,64,79)(H,65,77)(H,66,78)/t43-,44-,45+,46+,51+,52+/m1/s1
InChIKeyLJQVMRKAVKRKBN-HOYKXPLASA-N
XLogP0.66
TPSA316.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.34
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

3-hydroxy-N-[(3R,7S,16S,23R,27S,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]quinoline-2-carboxamide
CID 10820184
3-hydroxy-N-[(7S,16S,27S,36S)-23-[(3-hydroxy-6-methoxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]-6-methylquinoline-2-carboxamide
CID 91552106
N-[(3R,7S,16S,23R,27S,36S)-3-amino-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5-oxa-1,8,11,14,21,25,28,31,34-nonazatricyclo[34.4.0.016,21]tetracontan-23-yl]-3-hydroxyquinoline-2-carboxamide
CID 172505983
tert-butyl N-[(3R,7S,16S,23R,36S)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7-propan-2-ylspiro[1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontane-27,1'-cyclopropane]-3-yl]carbamate
CID 172506024
[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl] [2-[[(3R,7S,16S,23R,27S,36S)-23-[(3-hydroxyquinoline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamoyl]quinolin-3-yl]oxymethyl hydrogen phosphate
CID 172505870
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
tert-butyl N-[(3R,7S,16S,23R,27S,36S)-11,31-dimethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(phenylmethoxycarbonylamino)-7,27-di(propan-2-yl)-1,5,8,11,14,21,25,28,31,34-decazatricyclo[34.4.0.016,21]tetracontan-3-yl]carbamate
CID 172505925
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
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
2-amino-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide
CID 163052126
N-[2,4,12,15,17,25-hexamethyl-20-[(6-methylquinoline-2-carbonyl)amino]-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]-6-methylquinoline-2-carboxamide
CID 163037767
3-[(3S,6R,9S,15S,21S,24S,27S,30S,33S)-6-(3-amino-3-oxopropyl)-21-benzyl-3,24-bis[(2R)-butan-2-yl]-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-di(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonazatricyclo[31.4.0.015,19]heptatriacontan-27-yl]propanoic acid
CID 162998360

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide (CID 59976538) is N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide is CC(C)[C@H]1C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c2cc3ccccc3cn2)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C.
What is the InChIKey of N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide?
The InChIKey is LJQVMRKAVKRKBN-HOYKXPLASA-N. The full InChI is InChI=1S/C60H76N12O14/c1-35(2)51-59(83)85-33-43(65-53(77)41-25-37-17-9-11-19-39(37)27-61-41)57(81)71-23-15-13-21-45(71)55(79)64-30-48(74)68(6)32-50(76)70(8)52(36(3)4)60(84)86-34-44(66-54(78)42-26-38-18-10-12-20-40(38)28-62-42)58(82)72-24-16-14-22-46(72)56(80)63-29-47(73)67(5)31-49(75)69(51)7/h9-12,17-20,25-28,35-36,43-46,51-52H,13-16,21-24,29-34H2,1-8H3,(H,63,80)(H,64,79)(H,65,77)(H,66,78)/t43-,44-,45+,46+,51+,52+/m1/s1.
What are the key properties of N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide?
N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide has a molecular weight of 1189.34 g/mol, XLogP of 0.66, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,16S,23R,27S,36S)-23-(isoquinoline-3-carbonylamino)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-7,27-di(propan-2-yl)-5,25-dioxa-1,8,11,14,21,28,31,34-octazatricyclo[34.4.0.016,21]tetracontan-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 59976538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).