[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate

C29H38N4O4 — CID 123382542

IUPAC[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC1C2CC(C#N)N(C(=O)C(N)C34CCC5CC(CC(OC(=O)C(N)Cc6ccc(O)cc6)(C5)C3)C4)C12
InChIInChI=1S/C29H38N4O4/c1-16-22-10-20(14-30)33(24(16)22)26(35)25(32)28-7-6-18-8-19(11-28)13-29(12-18,15-28)37-27(36)23(31)9-17-2-4-21(34)5-3-17/h2-5,16,18-20,22-25,34H,6-13,15,31-32H2,1H3
InChIKeyHWJAGBBBUNXKAP-UHFFFAOYSA-N
MW506.65 g/mol
LogP2.62
Rot. Bonds6

About [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate

[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 123382542) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID123382542
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCC1C2CC(C#N)N(C(=O)C(N)C34CCC5CC(CC(OC(=O)C(N)Cc6ccc(O)cc6)(C5)C3)C4)C12
InChIInChI=1S/C29H38N4O4/c1-16-22-10-20(14-30)33(24(16)22)26(35)25(32)28-7-6-18-8-19(11-28)13-29(12-18,15-28)37-27(36)23(31)9-17-2-4-21(34)5-3-17/h2-5,16,18-20,22-25,34H,6-13,15,31-32H2,1H3
InChIKeyHWJAGBBBUNXKAP-UHFFFAOYSA-N
XLogP2.62
TPSA142.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate (CID 123382542) is [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate is CC1C2CC(C#N)N(C(=O)C(N)C34CCC5CC(CC(OC(=O)C(N)Cc6ccc(O)cc6)(C5)C3)C4)C12.
What is the InChIKey of [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HWJAGBBBUNXKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-16-22-10-20(14-30)33(24(16)22)26(35)25(32)28-7-6-18-8-19(11-28)13-29(12-18,15-28)37-27(36)23(31)9-17-2-4-21(34)5-3-17/h2-5,16,18-20,22-25,34H,6-13,15,31-32H2,1H3.
What are the key properties of [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate?
[3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 506.65 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-amino-2-(3-cyano-6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)-2-oxoethyl]-1-tricyclo[4.3.1.13,8]undecanyl] 2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 123382542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).