N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

C25H38BN3O6 — CID 71046441

IUPACN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc[n+]1[O-])[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H38BN3O6/c1-14(2)11-20(26-34-19-13-16-12-18(24(16,4)5)25(19,6)35-26)27-23(32)21(15(3)30)28-22(31)17-9-7-8-10-29(17)33/h7-10,14-16,18-21,30H,11-13H2,1-6H3,(H,27,32)(H,28,31)/t15-,16+,18+,19-,20+,21+,25+/m1/s1
InChIKeyZDFKKQMEMUMXLC-HMWRFEHSSA-N
MW487.41 g/mol
LogP1.60
Rot. Bonds8

About N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide

N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 71046441) has the molecular formula C25H38BN3O6 and a molecular weight of 487.41 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
PubChem CID71046441
Molecular FormulaC25H38BN3O6
Molecular Weight487.41 g/mol
Exact Mass487.29
IUPAC NameN-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc[n+]1[O-])[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C25H38BN3O6/c1-14(2)11-20(26-34-19-13-16-12-18(24(16,4)5)25(19,6)35-26)27-23(32)21(15(3)30)28-22(31)17-9-7-8-10-29(17)33/h7-10,14-16,18-21,30H,11-13H2,1-6H3,(H,27,32)(H,28,31)/t15-,16+,18+,19-,20+,21+,25+/m1/s1
InChIKeyZDFKKQMEMUMXLC-HMWRFEHSSA-N
XLogP1.60
TPSA123.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide (CID 71046441) is N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc[n+]1[O-])[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
The InChIKey is ZDFKKQMEMUMXLC-HMWRFEHSSA-N. The full InChI is InChI=1S/C25H38BN3O6/c1-14(2)11-20(26-34-19-13-16-12-18(24(16,4)5)25(19,6)35-26)27-23(32)21(15(3)30)28-22(31)17-9-7-8-10-29(17)33/h7-10,14-16,18-21,30H,11-13H2,1-6H3,(H,27,32)(H,28,31)/t15-,16+,18+,19-,20+,21+,25+/m1/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide?
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 487.41 g/mol, XLogP of 1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 71046441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).