(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

C14H26BN3O6 — CID 153378492

IUPAC(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
SMILESN[C@@H](CO)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C14H26BN3O6/c16-11(7-19)12(20)18-5-8-4-14(17,13(21)22)10(9(8)6-18)2-1-3-15(23)24/h8-11,19,23-24H,1-7,16-17H2,(H,21,22)/t8-,9+,10-,11-,14-/m0/s1
InChIKeySGZZSAVGPOSWKD-KKSJPVRNSA-N
MW343.19 g/mol
LogP-2.56
Rot. Bonds7

About (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

(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 (PubChem CID 153378492) has the molecular formula C14H26BN3O6 and a molecular weight of 343.19 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153378492
Molecular FormulaC14H26BN3O6
Molecular Weight343.19 g/mol
Exact Mass343.19
IUPAC Name(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
SMILESN[C@@H](CO)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C14H26BN3O6/c16-11(7-19)12(20)18-5-8-4-14(17,13(21)22)10(9(8)6-18)2-1-3-15(23)24/h8-11,19,23-24H,1-7,16-17H2,(H,21,22)/t8-,9+,10-,11-,14-/m0/s1
InChIKeySGZZSAVGPOSWKD-KKSJPVRNSA-N
XLogP-2.56
TPSA170.34 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.19
LogP ≤ 5-2.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](CO)C(=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-[(2S)-2-amino-3-hydroxypropanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is SGZZSAVGPOSWKD-KKSJPVRNSA-N. The full InChI is InChI=1S/C14H26BN3O6/c16-11(7-19)12(20)18-5-8-4-14(17,13(21)22)10(9(8)6-18)2-1-3-15(23)24/h8-11,19,23-24H,1-7,16-17H2,(H,21,22)/t8-,9+,10-,11-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 343.19 g/mol, XLogP of -2.56, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 153378492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).