(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide

C24H35BN2O5 — CID 177297146

IUPAC(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
SMILESCOC[C@@H](N)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H35BN2O5/c1-23(2)16-12-19(23)24(3)20(13-16)31-25(32-24)21(27-22(29)17(26)14-30-4)11-10-18(28)15-8-6-5-7-9-15/h5-9,16-17,19-21H,10-14,26H2,1-4H3,(H,27,29)/t16-,17+,19-,20+,21-,24-/m0/s1
InChIKeyKITNWYSKKWGNKQ-SCPLQFNXSA-N
MW442.37 g/mol
LogP2.38
Rot. Bonds9

About (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide

(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide (PubChem CID 177297146) has the molecular formula C24H35BN2O5 and a molecular weight of 442.37 g/mol. Its IUPAC name is (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
PubChem CID177297146
Molecular FormulaC24H35BN2O5
Molecular Weight442.37 g/mol
Exact Mass442.26
IUPAC Name(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
SMILESCOC[C@@H](N)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C24H35BN2O5/c1-23(2)16-12-19(23)24(3)20(13-16)31-25(32-24)21(27-22(29)17(26)14-30-4)11-10-18(28)15-8-6-5-7-9-15/h5-9,16-17,19-21H,10-14,26H2,1-4H3,(H,27,29)/t16-,17+,19-,20+,21-,24-/m0/s1
InChIKeyKITNWYSKKWGNKQ-SCPLQFNXSA-N
XLogP2.38
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide with MolForge

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Related Compounds

N-[(2R)-3-methoxy-1-oxo-1-[[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 168920256
2-amino-N-[2-cyclopropyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-methoxypropanamide;hydrochloride
CID 174051079
2-amino-3-cyclopropyloxy-N-[4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
CID 174051303
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
CID 53354421
(4R)-7-oxo-7-phenyl-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptane-2-sulfinamide
CID 177297201
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
(2S)-2-amino-4-methyl-N-[(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]pentanamide
CID 53362199
benzyl (3S,4R)-4-hydroxy-3-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pentanoate
CID 58301689
tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140739773
(2S)-2-(2-methylpropanoylamino)-N-[(1R)-3-methyl-1-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-phenylbutanamide
CID 174065318
(2S)-2-amino-N-[(1R)-4-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-3-pyrazol-1-ylpropanamide
CID 163991291
ethyl (7S)-7-amino-8-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-4,8-dioxooctanoate
CID 58301998

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The IUPAC name of (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide (CID 177297146) is (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide.
What is the SMILES notation for (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The canonical SMILES for (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide is COC[C@@H](N)C(=O)N[C@@H](CCC(=O)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
The InChIKey is KITNWYSKKWGNKQ-SCPLQFNXSA-N. The full InChI is InChI=1S/C24H35BN2O5/c1-23(2)16-12-19(23)24(3)20(13-16)31-25(32-24)21(27-22(29)17(26)14-30-4)11-10-18(28)15-8-6-5-7-9-15/h5-9,16-17,19-21H,10-14,26H2,1-4H3,(H,27,29)/t16-,17+,19-,20+,21-,24-/m0/s1.
What are the key properties of (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide?
(2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide has a molecular weight of 442.37 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methoxy-N-[(1R)-4-oxo-4-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide is sourced from PubChem (CID 177297146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).