(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

C16H30BN3O5 — CID 151050988

IUPAC(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
SMILESCC(C)[C@H](N)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C16H30BN3O5/c1-9(2)13(18)14(21)20-7-10-6-16(19,15(22)23)12(11(10)8-20)4-3-5-17(24)25/h9-13,24-25H,3-8,18-19H2,1-2H3,(H,22,23)/t10-,11+,12-,13-,16-/m0/s1
InChIKeyMECTVUDXWFGQGG-AWYNBESOSA-N
MW355.24 g/mol
LogP-0.90
Rot. Bonds7

About (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

(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 (PubChem CID 151050988) has the molecular formula C16H30BN3O5 and a molecular weight of 355.24 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID151050988
Molecular FormulaC16H30BN3O5
Molecular Weight355.24 g/mol
Exact Mass355.23
IUPAC Name(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
SMILESCC(C)[C@H](N)C(=O)N1C[C@@H]2C[C@@](N)(C(=O)O)[C@@H](CCCB(O)O)[C@@H]2C1
InChIInChI=1S/C16H30BN3O5/c1-9(2)13(18)14(21)20-7-10-6-16(19,15(22)23)12(11(10)8-20)4-3-5-17(24)25/h9-13,24-25H,3-8,18-19H2,1-2H3,(H,22,23)/t10-,11+,12-,13-,16-/m0/s1
InChIKeyMECTVUDXWFGQGG-AWYNBESOSA-N
XLogP-0.90
TPSA150.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 5-0.90
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-[(2S)-2-amino-3-methylbutanoyl]-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-methylbutanoyl]-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-methylbutanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid (CID 151050988) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H](N)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-methylbutanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is MECTVUDXWFGQGG-AWYNBESOSA-N. The full InChI is InChI=1S/C16H30BN3O5/c1-9(2)13(18)14(21)20-7-10-6-16(19,15(22)23)12(11(10)8-20)4-3-5-17(24)25/h9-13,24-25H,3-8,18-19H2,1-2H3,(H,22,23)/t10-,11+,12-,13-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.24 g/mol, XLogP of -0.90, 7 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-[(2S)-2-amino-3-methylbutanoyl]-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 151050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).