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]hexanamide

C25H45BN2O5 — CID 66741580

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]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O
InChIInChI=1S/C25H45BN2O5/c1-8-9-10-11-21(30)28-22(16(4)29)23(31)27-20(12-15(2)3)26-32-19-14-17-13-18(24(17,5)6)25(19,7)33-26/h15-20,22,29H,8-14H2,1-7H3,(H,27,31)(H,28,30)/t16-,17+,18+,19-,20+,22+,25+/m1/s1
InChIKeyVYPOVAZVOGNOOA-OKYCDZGRSA-N
MW464.46 g/mol
LogP3.23
Rot. Bonds11

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]hexanamide

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]hexanamide (PubChem CID 66741580) has the molecular formula C25H45BN2O5 and a molecular weight of 464.46 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]hexanamide.

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]hexanamide
PubChem CID66741580
Molecular FormulaC25H45BN2O5
Molecular Weight464.46 g/mol
Exact Mass464.34
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]hexanamide
SMILESCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O
InChIInChI=1S/C25H45BN2O5/c1-8-9-10-11-21(30)28-22(16(4)29)23(31)27-20(12-15(2)3)26-32-19-14-17-13-18(24(17,5)6)25(19,7)33-26/h15-20,22,29H,8-14H2,1-7H3,(H,27,31)(H,28,30)/t16-,17+,18+,19-,20+,22+,25+/m1/s1
InChIKeyVYPOVAZVOGNOOA-OKYCDZGRSA-N
XLogP3.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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]hexanamide?
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]hexanamide (CID 66741580) 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]hexanamide.
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]hexanamide?
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]hexanamide is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)[C@@H](C)O.
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]hexanamide?
The InChIKey is VYPOVAZVOGNOOA-OKYCDZGRSA-N. The full InChI is InChI=1S/C25H45BN2O5/c1-8-9-10-11-21(30)28-22(16(4)29)23(31)27-20(12-15(2)3)26-32-19-14-17-13-18(24(17,5)6)25(19,7)33-26/h15-20,22,29H,8-14H2,1-7H3,(H,27,31)(H,28,30)/t16-,17+,18+,19-,20+,22+,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]hexanamide?
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]hexanamide has a molecular weight of 464.46 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 5 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]hexanamide is sourced from PubChem (CID 66741580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).