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

C50H72N12O13 — CID 172505983

IUPACN-[(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
SMILESCC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)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](N)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C50H72N12O13/c1-28(2)42-47(71)52-22-33(56-46(70)41-36(63)21-30-15-9-10-16-32(30)55-41)49(73)62-20-14-12-18-35(62)45(69)54-24-38(65)58(6)26-40(67)60(8)43(29(3)4)50(74)75-27-31(51)48(72)61-19-13-11-17-34(61)44(68)53-23-37(64)57(5)25-39(66)59(42)7/h9-10,15-16,21,28-29,31,33-35,42-43,63H,11-14,17-20,22-27,51H2,1-8H3,(H,52,71)(H,53,68)(H,54,69)(H,56,70)/t31-,33-,34+,35+,42+,43+/m1/s1
InChIKeyHHNIVWWAZODOHQ-YMRDKCEHSA-N
MW1049.20 g/mol
LogP-2.08
Rot. Bonds4

About 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

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 (PubChem CID 172505983) has the molecular formula C50H72N12O13 and a molecular weight of 1049.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID172505983
Molecular FormulaC50H72N12O13
Molecular Weight1049.20 g/mol
Exact Mass1048.53
IUPAC NameN-[(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
SMILESCC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)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](N)C(=O)N2CCCC[C@H]2C(=O)NCC(=O)N(C)CC(=O)N1C
InChIInChI=1S/C50H72N12O13/c1-28(2)42-47(71)52-22-33(56-46(70)41-36(63)21-30-15-9-10-16-32(30)55-41)49(73)62-20-14-12-18-35(62)45(69)54-24-38(65)58(6)26-40(67)60(8)43(29(3)4)50(74)75-27-31(51)48(72)61-19-13-11-17-34(61)44(68)53-23-37(64)57(5)25-39(66)59(42)7/h9-10,15-16,21,28-29,31,33-35,42-43,63H,11-14,17-20,22-27,51H2,1-8H3,(H,52,71)(H,53,68)(H,54,69)(H,56,70)/t31-,33-,34+,35+,42+,43+/m1/s1
InChIKeyHHNIVWWAZODOHQ-YMRDKCEHSA-N
XLogP-2.08
TPSA323.70 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.20
LogP ≤ 5-2.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze 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 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)-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
[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
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
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-[(1R,4S,7R,11S,14R,17S,20R,24S,27R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CID 162816172
N-[(1R,4S,7R,11S,14R,17S,20R,24S)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
CID 139589576
3-hydroxy-N-[(1S,7S,11S,14S,20S,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CID 162845526
3-hydroxy-N-[(7S,11S,13S,14R,20S,24S)-13-hydroxy-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-3,6,10,16,19,23,26-heptaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
CID 59197731
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
CID 163023759
CID 163023759

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H]1C(=O)NC[C@@H](NC(=O)c2nc3ccccc3cc2O)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](N)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)-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?
The InChIKey is HHNIVWWAZODOHQ-YMRDKCEHSA-N. The full InChI is InChI=1S/C50H72N12O13/c1-28(2)42-47(71)52-22-33(56-46(70)41-36(63)21-30-15-9-10-16-32(30)55-41)49(73)62-20-14-12-18-35(62)45(69)54-24-38(65)58(6)26-40(67)60(8)43(29(3)4)50(74)75-27-31(51)48(72)61-19-13-11-17-34(61)44(68)53-23-37(64)57(5)25-39(66)59(42)7/h9-10,15-16,21,28-29,31,33-35,42-43,63H,11-14,17-20,22-27,51H2,1-8H3,(H,52,71)(H,53,68)(H,54,69)(H,56,70)/t31-,33-,34+,35+,42+,43+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1049.20 g/mol, XLogP of -2.08, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172505983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).