[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid

C26H39BN2O5 — CID 142675787

IUPAC[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid
SMILESCC(C[C@H](NC(=O)[C@@H](NC(=O)O)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C26H39BN2O5/c1-15(2)22(29-24(31)32)23(30)28-21(12-16(3)17-10-8-7-9-11-17)27-33-20-14-18-13-19(25(18,4)5)26(20,6)34-27/h7-11,15-16,18-22,29H,12-14H2,1-6H3,(H,28,30)(H,31,32)/t16?,18-,19-,20+,21-,22-,26-/m0/s1
InChIKeyBGKTWKSNVRNROI-DCOXDUROSA-N
MW470.42 g/mol
LogP4.22
Rot. Bonds8

About [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid

[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid (PubChem CID 142675787) has the molecular formula C26H39BN2O5 and a molecular weight of 470.42 g/mol. Its IUPAC name is [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid
PubChem CID142675787
Molecular FormulaC26H39BN2O5
Molecular Weight470.42 g/mol
Exact Mass470.30
IUPAC Name[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid
SMILESCC(C[C@H](NC(=O)[C@@H](NC(=O)O)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1
InChIInChI=1S/C26H39BN2O5/c1-15(2)22(29-24(31)32)23(30)28-21(12-16(3)17-10-8-7-9-11-17)27-33-20-14-18-13-19(25(18,4)5)26(20,6)34-27/h7-11,15-16,18-22,29H,12-14H2,1-6H3,(H,28,30)(H,31,32)/t16?,18-,19-,20+,21-,22-,26-/m0/s1
InChIKeyBGKTWKSNVRNROI-DCOXDUROSA-N
XLogP4.22
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid with MolForge

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Related Compounds

(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
(2S)-2-amino-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]propanamide
CID 53362152
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
N-[(2S,3R)-3-hydroxy-1-[[(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]-1-oxobutan-2-yl]-5-phenylpyrazine-2-carboxamide
CID 59855895
(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
[(2S)-1-[[(1R)-2-cyclobutyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 68531322
[(2R)-1-[[(2S)-3-methyl-1-oxo-1-[[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]amino]butan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]azanium chloride
CID 86577216
N-[(2S,3R)-3-hydroxy-1-[[(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]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 59855884
3-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]-2-[[2-(3-phenylpropanoylamino)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]butanamide
CID 67492418
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 11641362
(2S)-3-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]-2-[[(2S)-2-(3-phenylanilino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]butanamide
CID 10305973
(2S)-2-[[(1S)-3-methyl-1-[(1S,2S,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-phenylpropanoic acid
CID 90046288

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid?
The IUPAC name of [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid (CID 142675787) is [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid is CC(C[C@H](NC(=O)[C@@H](NC(=O)O)C(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)c1ccccc1.
What is the InChIKey of [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid?
The InChIKey is BGKTWKSNVRNROI-DCOXDUROSA-N. The full InChI is InChI=1S/C26H39BN2O5/c1-15(2)22(29-24(31)32)23(30)28-21(12-16(3)17-10-8-7-9-11-17)27-33-20-14-18-13-19(25(18,4)5)26(20,6)34-27/h7-11,15-16,18-22,29H,12-14H2,1-6H3,(H,28,30)(H,31,32)/t16?,18-,19-,20+,21-,22-,26-/m0/s1.
What are the key properties of [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid?
[(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid has a molecular weight of 470.42 g/mol, XLogP of 4.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-methyl-1-oxo-1-[[(1R)-3-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]butan-2-yl]carbamic acid is sourced from PubChem (CID 142675787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).