N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide

C64H84N12O14 — CID 59976548

IUPACN-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)N[C@@H]3COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C(=O)[C@H](NC(=O)c4nc5ccc(C)cc5cc4C)COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C3=O)c(C)cc2c1
InChIInChI=1S/C64H84N12O14/c1-35(2)55-63(87)89-33-45(69-59(83)53-39(7)27-41-25-37(5)19-21-43(41)67-53)61(85)75-23-15-13-17-47(75)57(81)66-30-50(78)72(10)32-52(80)74(12)56(36(3)4)64(88)90-34-46(70-60(84)54-40(8)28-42-26-38(6)20-22-44(42)68-54)62(86)76-24-16-14-18-48(76)58(82)65-29-49(77)71(9)31-51(79)73(55)11/h19-22,25-28,35-36,45-48,55-56H,13-18,23-24,29-34H2,1-12H3,(H,65,82)(H,66,81)(H,69,83)(H,70,84)/t45-,46-,47+,48+,55+,56+/m1/s1
InChIKeyKSLUWVIFBQHEDE-NDGBGOERSA-N
MW1245.45 g/mol
LogP1.89
Rot. Bonds6

About N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide

N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide (PubChem CID 59976548) has the molecular formula C64H84N12O14 and a molecular weight of 1245.45 g/mol. Its IUPAC name is N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide
PubChem CID59976548
Molecular FormulaC64H84N12O14
Molecular Weight1245.45 g/mol
Exact Mass1244.62
IUPAC NameN-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide
SMILESCc1ccc2nc(C(=O)N[C@@H]3COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C(=O)[C@H](NC(=O)c4nc5ccc(C)cc5cc4C)COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C3=O)c(C)cc2c1
InChIInChI=1S/C64H84N12O14/c1-35(2)55-63(87)89-33-45(69-59(83)53-39(7)27-41-25-37(5)19-21-43(41)67-53)61(85)75-23-15-13-17-47(75)57(81)66-30-50(78)72(10)32-52(80)74(12)56(36(3)4)64(88)90-34-46(70-60(84)54-40(8)28-42-26-38(6)20-22-44(42)68-54)62(86)76-24-16-14-18-48(76)58(82)65-29-49(77)71(9)31-51(79)73(55)11/h19-22,25-28,35-36,45-48,55-56H,13-18,23-24,29-34H2,1-12H3,(H,65,82)(H,66,81)(H,69,83)(H,70,84)/t45-,46-,47+,48+,55+,56+/m1/s1
InChIKeyKSLUWVIFBQHEDE-NDGBGOERSA-N
XLogP1.89
TPSA316.64 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001245.45
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide?
The IUPAC name of N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide (CID 59976548) is N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide.
What is the SMILES notation for N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide?
The canonical SMILES for N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide is Cc1ccc2nc(C(=O)N[C@@H]3COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C(=O)[C@H](NC(=O)c4nc5ccc(C)cc5cc4C)COC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)CNC(=O)[C@@H]4CCCCN4C3=O)c(C)cc2c1.
What is the InChIKey of N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide?
The InChIKey is KSLUWVIFBQHEDE-NDGBGOERSA-N. The full InChI is InChI=1S/C64H84N12O14/c1-35(2)55-63(87)89-33-45(69-59(83)53-39(7)27-41-25-37(5)19-21-43(41)67-53)61(85)75-23-15-13-17-47(75)57(81)66-30-50(78)72(10)32-52(80)74(12)56(36(3)4)64(88)90-34-46(70-60(84)54-40(8)28-42-26-38(6)20-22-44(42)68-54)62(86)76-24-16-14-18-48(76)58(82)65-29-49(77)71(9)31-51(79)73(55)11/h19-22,25-28,35-36,45-48,55-56H,13-18,23-24,29-34H2,1-12H3,(H,65,82)(H,66,81)(H,69,83)(H,70,84)/t45-,46-,47+,48+,55+,56+/m1/s1.
What are the key properties of N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide?
N-[(3R,7S,16S,23R,27S,36S)-23-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide has a molecular weight of 1245.45 g/mol, XLogP of 1.89, 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-[(3,6-dimethylquinoline-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]-3,6-dimethylquinoline-2-carboxamide is sourced from PubChem (CID 59976548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).