[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate

C37H40ClN12O9S2+ — CID 156740827

IUPAC[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate
SMILESCOc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(-n3nc(-c4ccc(NS(C)(=O)=O)c(Cl)n4)c(NC(=O)O[C@H](C)c4ccccc4)[n+]3C)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C37H39ClN12O9S2/c1-21(23-12-9-8-10-13-23)58-37(52)42-34-31(27-16-18-28(32(38)39-27)45-60(6,53)54)44-50(49(34)4)25-15-11-14-24(20-25)22(2)59-36(51)41-33-30(43-47-48(33)3)26-17-19-29(35(40-26)57-5)46-61(7,55)56/h8-22H,1-7H3,(H3,39,40,41,42,43,44,45,46,47,51,52)/p+1/t21-,22-/m1/s1
InChIKeyOMOZHDGABPBWRO-FGZHOGPDSA-O
MW896.39 g/mol
LogP4.97
Rot. Bonds14

About [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate

[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate (PubChem CID 156740827) has the molecular formula C37H40ClN12O9S2+ and a molecular weight of 896.39 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate
PubChem CID156740827
Molecular FormulaC37H40ClN12O9S2+
Molecular Weight896.39 g/mol
Exact Mass895.22
IUPAC Name[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate
SMILESCOc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(-n3nc(-c4ccc(NS(C)(=O)=O)c(Cl)n4)c(NC(=O)O[C@H](C)c4ccccc4)[n+]3C)c2)ccc1NS(C)(=O)=O
InChIInChI=1S/C37H39ClN12O9S2/c1-21(23-12-9-8-10-13-23)58-37(52)42-34-31(27-16-18-28(32(38)39-27)45-60(6,53)54)44-50(49(34)4)25-15-11-14-24(20-25)22(2)59-36(51)41-33-30(43-47-48(33)3)26-17-19-29(35(40-26)57-5)46-61(7,55)56/h8-22H,1-7H3,(H3,39,40,41,42,43,44,45,46,47,51,52)/p+1/t21-,22-/m1/s1
InChIKeyOMOZHDGABPBWRO-FGZHOGPDSA-O
XLogP4.97
TPSA256.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.39
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate (CID 156740827) is [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate is COc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(-n3nc(-c4ccc(NS(C)(=O)=O)c(Cl)n4)c(NC(=O)O[C@H](C)c4ccccc4)[n+]3C)c2)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate?
The InChIKey is OMOZHDGABPBWRO-FGZHOGPDSA-O. The full InChI is InChI=1S/C37H39ClN12O9S2/c1-21(23-12-9-8-10-13-23)58-37(52)42-34-31(27-16-18-28(32(38)39-27)45-60(6,53)54)44-50(49(34)4)25-15-11-14-24(20-25)22(2)59-36(51)41-33-30(43-47-48(33)3)26-17-19-29(35(40-26)57-5)46-61(7,55)56/h8-22H,1-7H3,(H3,39,40,41,42,43,44,45,46,47,51,52)/p+1/t21-,22-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate has a molecular weight of 896.39 g/mol, XLogP of 4.97, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[5-[6-chloro-5-(methanesulfonamido)-2-pyridinyl]-2-[3-[(1R)-1-[[5-[5-(methanesulfonamido)-6-methoxy-2-pyridinyl]-3-methyltriazol-4-yl]carbamoyloxy]ethyl]phenyl]-3-methyltriazol-3-ium-4-yl]carbamate is sourced from PubChem (CID 156740827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).