3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid

C24H40N4O4 — CID 59187328

IUPAC3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESNC1CC(CC(NC(=O)N[C@H](CC2CCCCC2)C(=O)NC2CC3CCC2C3)C(=O)O)C1
InChIInChI=1S/C24H40N4O4/c25-18-9-16(10-18)13-21(23(30)31)28-24(32)27-20(11-14-4-2-1-3-5-14)22(29)26-19-12-15-6-7-17(19)8-15/h14-21H,1-13,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t15?,16?,17?,18?,19?,20-,21?/m1/s1
InChIKeyNLBFGJCTTDZYBN-XFXHFJIKSA-N
MW448.61 g/mol
LogP2.51
Rot. Bonds9

About 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid

3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid (PubChem CID 59187328) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
PubChem CID59187328
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Name3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid
SMILESNC1CC(CC(NC(=O)N[C@H](CC2CCCCC2)C(=O)NC2CC3CCC2C3)C(=O)O)C1
InChIInChI=1S/C24H40N4O4/c25-18-9-16(10-18)13-21(23(30)31)28-24(32)27-20(11-14-4-2-1-3-5-14)22(29)26-19-12-15-6-7-17(19)8-15/h14-21H,1-13,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t15?,16?,17?,18?,19?,20-,21?/m1/s1
InChIKeyNLBFGJCTTDZYBN-XFXHFJIKSA-N
XLogP2.51
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 122177723
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25159662
(2S)-6-amino-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 25160058
(2S)-6-amino-2-[[(2R)-3-cyclohexyl-1-[[(1S)-1-cyclohexylethyl]amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 59187337
(2S)-6-amino-2-[[(2R)-4-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid
CID 122177725
(2S)-6-amino-2-[[(2R)-3-methyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]butan-2-yl]carbamoylamino]hexanoic acid
CID 122177726
(2S)-6-amino-2-[[(1R)-1-cyclohexyl-2-oxo-2-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl]carbamoylamino]hexanoic acid
CID 122177727
(2S)-6-amino-2-[[(2R)-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pentan-2-yl]carbamoylamino]hexanoic acid
CID 122177730
(2S)-6-amino-2-[[(2R)-3-cyclopropyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 122177731
(2S)-6-amino-2-[[(2R)-3-cyclobutyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 122177732
(2S)-6-amino-2-[[3-cyclopentyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]hexanoic acid
CID 122177733
(2S)-5-amino-2-[[(2R)-3-cyclohexyl-1-oxo-1-[(4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propan-2-yl]carbamoylamino]pentanoic acid
CID 122177734

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The IUPAC name of 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid (CID 59187328) is 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid is NC1CC(CC(NC(=O)N[C@H](CC2CCCCC2)C(=O)NC2CC3CCC2C3)C(=O)O)C1.
What is the InChIKey of 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
The InChIKey is NLBFGJCTTDZYBN-XFXHFJIKSA-N. The full InChI is InChI=1S/C24H40N4O4/c25-18-9-16(10-18)13-21(23(30)31)28-24(32)27-20(11-14-4-2-1-3-5-14)22(29)26-19-12-15-6-7-17(19)8-15/h14-21H,1-13,25H2,(H,26,29)(H,30,31)(H2,27,28,32)/t15?,16?,17?,18?,19?,20-,21?/m1/s1.
What are the key properties of 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid?
3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid has a molecular weight of 448.61 g/mol, XLogP of 2.51, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminocyclobutyl)-2-[[(2R)-1-(2-bicyclo[2.2.1]heptanylamino)-3-cyclohexyl-1-oxopropan-2-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 59187328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).