(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

C13H24BN3O5 — CID 162445621

IUPAC(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC(=O)CN1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C13H24BN3O5/c15-11(18)7-17-5-8-4-13(16,12(19)20)10(9(8)6-17)2-1-3-14(21)22/h8-10,21-22H,1-7,16H2,(H2,15,18)(H,19,20)/t8-,9+,10?,13?/m0/s1
InChIKeyJFAIZGXLGLUYDM-DFWJVEDMSA-N
MW313.16 g/mol
LogP-1.93
Rot. Bonds7

About (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 162445621) has the molecular formula C13H24BN3O5 and a molecular weight of 313.16 g/mol. Its IUPAC name is (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID162445621
Molecular FormulaC13H24BN3O5
Molecular Weight313.16 g/mol
Exact Mass313.18
IUPAC Name(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNC(=O)CN1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C13H24BN3O5/c15-11(18)7-17-5-8-4-13(16,12(19)20)10(9(8)6-17)2-1-3-14(21)22/h8-10,21-22H,1-7,16H2,(H2,15,18)(H,19,20)/t8-,9+,10?,13?/m0/s1
InChIKeyJFAIZGXLGLUYDM-DFWJVEDMSA-N
XLogP-1.93
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 5-1.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Arg1-IN-1
CID 67513622
(3aR,4S,5S,6aR)-5-amino-2-[(2S)-2-aminopropanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 149803590
(3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 151023098
(3aR,4S,5S,6aR)-5-amino-2-[(2S)-2-amino-3-methylbutanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 151050988
(3aR,4S,5S,6aR)-5-amino-2-[(2S)-2-amino-3-hydroxypropanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 153378492
(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 155761159
(3S,3aR,5S,6S,6aR)-5-amino-6-(3-boronopropyl)-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 156012093
(3aS,4R,5S,6aR)-4-amino-5-(3-boronopropyl)-2,3,3a,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-4-carboxylic acid
CID 156018653
(5R,7S,8S)-8-amino-7-(3-boronopropyl)-2-azaspiro[4.4]nonane-8-carboxylic acid
CID 156019372
CID 151406916
CID 151406916
(3R,3aR,4S,5S,6aR)-5-amino-4-(3-boronopropyl)-3-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 156020371
{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
CID 146027039

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 162445621) is (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is NC(=O)CN1C[C@@H]2CC(N)(C(=O)O)C(CCCB(O)O)[C@@H]2C1.
What is the InChIKey of (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is JFAIZGXLGLUYDM-DFWJVEDMSA-N. The full InChI is InChI=1S/C13H24BN3O5/c15-11(18)7-17-5-8-4-13(16,12(19)20)10(9(8)6-17)2-1-3-14(21)22/h8-10,21-22H,1-7,16H2,(H2,15,18)(H,19,20)/t8-,9+,10?,13?/m0/s1.
What are the key properties of (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 313.16 g/mol, XLogP of -1.93, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 162445621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).