N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C27H43BN2O7 — CID 67562072

IUPACN-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc2c(c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)B1OC(C)(C)C(C)(C)O1)C2
InChIInChI=1S/C27H43BN2O7/c1-16(2)13-22(28-36-26(3,4)27(5,6)37-28)30-25(33)20(15-31)29-24(32)18-9-11-19-17(14-18)10-12-21(34-7)23(19)35-8/h10,12,16,18,20,22,31H,9,11,13-15H2,1-8H3,(H,29,32)(H,30,33)/t18?,20-,22?/m0/s1
InChIKeyCFJHXRAXELHSMZ-JGBTYHIZSA-N
MW518.46 g/mol
LogP2.45
Rot. Bonds10

About N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 67562072) has the molecular formula C27H43BN2O7 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID67562072
Molecular FormulaC27H43BN2O7
Molecular Weight518.46 g/mol
Exact Mass518.32
IUPAC NameN-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc2c(c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)B1OC(C)(C)C(C)(C)O1)C2
InChIInChI=1S/C27H43BN2O7/c1-16(2)13-22(28-36-26(3,4)27(5,6)37-28)30-25(33)20(15-31)29-24(32)18-9-11-19-17(14-18)10-12-21(34-7)23(19)35-8/h10,12,16,18,20,22,31H,9,11,13-15H2,1-8H3,(H,29,32)(H,30,33)/t18?,20-,22?/m0/s1
InChIKeyCFJHXRAXELHSMZ-JGBTYHIZSA-N
XLogP2.45
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.46
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 67562072) is N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is COc1ccc2c(c1OC)CCC(C(=O)N[C@@H](CO)C(=O)NC(CC(C)C)B1OC(C)(C)C(C)(C)O1)C2.
What is the InChIKey of N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is CFJHXRAXELHSMZ-JGBTYHIZSA-N. The full InChI is InChI=1S/C27H43BN2O7/c1-16(2)13-22(28-36-26(3,4)27(5,6)37-28)30-25(33)20(15-31)29-24(32)18-9-11-19-17(14-18)10-12-21(34-7)23(19)35-8/h10,12,16,18,20,22,31H,9,11,13-15H2,1-8H3,(H,29,32)(H,30,33)/t18?,20-,22?/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 518.46 g/mol, XLogP of 2.45, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-[[3-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-1-oxopropan-2-yl]-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 67562072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).