3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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

C31H41BN4O5 — CID 177297211

IUPAC3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@@H](COC4CC4)c4nccnc4C(N)=O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H41BN4O5/c1-30(2)20-16-23(30)31(3)24(17-20)40-32(41-31)25(11-7-10-19-8-5-4-6-9-19)36-29(38)22(18-39-21-12-13-21)26-27(28(33)37)35-15-14-34-26/h4-6,8-9,14-15,20-25H,7,10-13,16-18H2,1-3H3,(H2,33,37)(H,36,38)/t20-,22-,23-,24+,25-,31-/m0/s1
InChIKeyAROJHHNMBOJPBE-HIDJHYRQSA-N
MW560.50 g/mol
LogP3.61
Rot. Bonds12

About 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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

3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 (PubChem CID 177297211) has the molecular formula C31H41BN4O5 and a molecular weight of 560.50 g/mol. Its IUPAC name is 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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.

Molecular Properties

Compound Name3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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
PubChem CID177297211
Molecular FormulaC31H41BN4O5
Molecular Weight560.50 g/mol
Exact Mass560.32
IUPAC Name3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@@H](COC4CC4)c4nccnc4C(N)=O)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C31H41BN4O5/c1-30(2)20-16-23(30)31(3)24(17-20)40-32(41-31)25(11-7-10-19-8-5-4-6-9-19)36-29(38)22(18-39-21-12-13-21)26-27(28(33)37)35-15-14-34-26/h4-6,8-9,14-15,20-25H,7,10-13,16-18H2,1-3H3,(H2,33,37)(H,36,38)/t20-,22-,23-,24+,25-,31-/m0/s1
InChIKeyAROJHHNMBOJPBE-HIDJHYRQSA-N
XLogP3.61
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 with MolForge

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Related Compounds

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
3-[(2R)-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-(trideuteriomethoxy)propan-2-yl]pyrazine-2-carboxamide
CID 177297142
N-[(2S)-3-(1,3-oxazol-2-yl)-1-oxo-1-[[(1R)-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 174052369
(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
(3R)-3-hydroxy-N-[(2R)-4-morpholin-4-yl-1,4-dioxo-1-[[(1R)-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]butan-2-yl]pyrrolidine-1-carboxamide
CID 168919968
(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
(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
3-phenyl-1-[(1S,2S,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 164889520
[(2S)-6-amino-1-oxo-1-[[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]hexan-2-yl]azanium chloride
CID 86576285
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
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163634738
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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?
The IUPAC name of 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 177297211) is 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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.
What is the SMILES notation for 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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?
The canonical SMILES for 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 is CC1(C)[C@@H]2C[C@H]3OB([C@H](CCCc4ccccc4)NC(=O)[C@@H](COC4CC4)c4nccnc4C(N)=O)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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?
The InChIKey is AROJHHNMBOJPBE-HIDJHYRQSA-N. The full InChI is InChI=1S/C31H41BN4O5/c1-30(2)20-16-23(30)31(3)24(17-20)40-32(41-31)25(11-7-10-19-8-5-4-6-9-19)36-29(38)22(18-39-21-12-13-21)26-27(28(33)37)35-15-14-34-26/h4-6,8-9,14-15,20-25H,7,10-13,16-18H2,1-3H3,(H2,33,37)(H,36,38)/t20-,22-,23-,24+,25-,31-/m0/s1.
What are the key properties of 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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?
3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 has a molecular weight of 560.50 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-3-cyclopropyloxy-1-oxo-1-[[(1R)-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 is sourced from PubChem (CID 177297211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).