N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

C58H85Cl2N9O16 — CID 50943333

IUPACN-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@@]21C
InChIInChI=1S/C58H85Cl2N9O16/c1-14-39-58(10)47(69(55(76)85-58)17-15-16-68-28-64-42-43(68)35(25-63-50(42)61)51(73)65-41-36(59)26-62-27-37(41)60)31(4)44(70)29(2)23-57(9,78-13)49(84-53-45(71)38(22-30(3)80-53)66(11)54(75)67-18-20-79-21-19-67)32(5)46(33(6)52(74)82-39)83-40-24-56(8,77-12)48(72)34(7)81-40/h25-34,38-40,45-49,53,71-72H,14-24H2,1-13H3,(H2,61,63)(H,62,65,73)/t29-,30-,31+,32+,33-,34+,38+,39-,40+,45-,46+,47+,48+,49-,53+,56-,57-,58-/m1/s1
InChIKeyDOBVHIWOYBCBFV-TUHJQZSLSA-N
MW1235.27 g/mol
LogP6.10
Rot. Bonds14

About N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide

N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (PubChem CID 50943333) has the molecular formula C58H85Cl2N9O16 and a molecular weight of 1235.27 g/mol. Its IUPAC name is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
PubChem CID50943333
Molecular FormulaC58H85Cl2N9O16
Molecular Weight1235.27 g/mol
Exact Mass1233.55
IUPAC NameN-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@@]21C
InChIInChI=1S/C58H85Cl2N9O16/c1-14-39-58(10)47(69(55(76)85-58)17-15-16-68-28-64-42-43(68)35(25-63-50(42)61)51(73)65-41-36(59)26-62-27-37(41)60)31(4)44(70)29(2)23-57(9,78-13)49(84-53-45(71)38(22-30(3)80-53)66(11)54(75)67-18-20-79-21-19-67)32(5)46(33(6)52(74)82-39)83-40-24-56(8,77-12)48(72)34(7)81-40/h25-34,38-40,45-49,53,71-72H,14-24H2,1-13H3,(H2,61,63)(H,62,65,73)/t29-,30-,31+,32+,33-,34+,38+,39-,40+,45-,46+,47+,48+,49-,53+,56-,57-,58-/m1/s1
InChIKeyDOBVHIWOYBCBFV-TUHJQZSLSA-N
XLogP6.10
TPSA300.25 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.27
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?
The IUPAC name of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide (CID 50943333) is N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide.
What is the SMILES notation for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?
The canonical SMILES for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C(=O)N3CCOCC3)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H]2N(CCCn3cnc4c(N)ncc(C(=O)Nc5c(Cl)cncc5Cl)c43)C(=O)O[C@@]21C.
What is the InChIKey of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?
The InChIKey is DOBVHIWOYBCBFV-TUHJQZSLSA-N. The full InChI is InChI=1S/C58H85Cl2N9O16/c1-14-39-58(10)47(69(55(76)85-58)17-15-16-68-28-64-42-43(68)35(25-63-50(42)61)51(73)65-41-36(59)26-62-27-37(41)60)31(4)44(70)29(2)23-57(9,78-13)49(84-53-45(71)38(22-30(3)80-53)66(11)54(75)67-18-20-79-21-19-67)32(5)46(33(6)52(74)82-39)83-40-24-56(8,77-12)48(72)34(7)81-40/h25-34,38-40,45-49,53,71-72H,14-24H2,1-13H3,(H2,61,63)(H,62,65,73)/t29-,30-,31+,32+,33-,34+,38+,39-,40+,45-,46+,47+,48+,49-,53+,56-,57-,58-/m1/s1.
What are the key properties of N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide?
N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide has a molecular weight of 1235.27 g/mol, XLogP of 6.10, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,6R)-2-[[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14S)-15-[3-[4-amino-7-[(3,5-dichloro-4-pyridinyl)carbamoyl]imidazo[4,5-c]pyridin-1-yl]propyl]-2-ethyl-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-N-methylmorpholine-4-carboxamide is sourced from PubChem (CID 50943333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).