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

C13H24BN3O5 — CID 155761159

IUPAC(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNCC(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C13H24BN3O5/c15-5-11(18)17-6-8-4-13(16,12(19)20)10(9(8)7-17)2-1-3-14(21)22/h8-10,21-22H,1-7,15-16H2,(H,19,20)/t8-,9+,10-,13-/m0/s1
InChIKeyZFYKCINOSWLJSW-WJZNIJOASA-N
MW313.16 g/mol
LogP-1.93
Rot. Bonds6

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

(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 155761159) has the molecular formula C13H24BN3O5 and a molecular weight of 313.16 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID155761159
Molecular FormulaC13H24BN3O5
Molecular Weight313.16 g/mol
Exact Mass313.18
IUPAC Name(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
SMILESNCC(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C13H24BN3O5/c15-5-11(18)17-6-8-4-13(16,12(19)20)10(9(8)7-17)2-1-3-14(21)22/h8-10,21-22H,1-7,15-16H2,(H,19,20)/t8-,9+,10-,13-/m0/s1
InChIKeyZFYKCINOSWLJSW-WJZNIJOASA-N
XLogP-1.93
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
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,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (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) is (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is NCC(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1.
What is the InChIKey of (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is ZFYKCINOSWLJSW-WJZNIJOASA-N. The full InChI is InChI=1S/C13H24BN3O5/c15-5-11(18)17-6-8-4-13(16,12(19)20)10(9(8)7-17)2-1-3-14(21)22/h8-10,21-22H,1-7,15-16H2,(H,19,20)/t8-,9+,10-,13-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-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, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-amino-2-(2-aminoacetyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 155761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).