(3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

About (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 164837841) has the molecular formula C16H32BN5O7S and a molecular weight of 449.34 g/mol. Its IUPAC name is (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID	164837841
Molecular Formula	C16H32BN5O7S
Molecular Weight	449.34 g/mol
Exact Mass	449.21
IUPAC Name	(3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES	CCN([C@H]1C[C@@H]1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)N)(C(=O)O)C1
InChI	InChI=1S/C16H32BN5O7S/c1-3-22(13-7-12(13)19)30(28,29)21-8-11(5-4-6-17(26)27)16(9-21,15(24)25)20-14(23)10(2)18/h10-13,26-27H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,12-,13-,16-/m0/s1
InChIKey	RHMKYWYKEHTYFL-YTORKDELSA-N
XLogP	-2.88
TPSA	199.52 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.34
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 164837841) is (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CCN([C@H]1C[C@@H]1N)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)N)(C(=O)O)C1.

What is the InChIKey of (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The InChIKey is RHMKYWYKEHTYFL-YTORKDELSA-N. The full InChI is InChI=1S/C16H32BN5O7S/c1-3-22(13-7-12(13)19)30(28,29)21-8-11(5-4-6-17(26)27)16(9-21,15(24)25)20-14(23)10(2)18/h10-13,26-27H,3-9,18-19H2,1-2H3,(H,20,23)(H,24,25)/t10-,11-,12-,13-,16-/m0/s1.

What are the key properties of (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

(3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 449.34 g/mol, XLogP of -2.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[[(1S,2S)-2-aminocyclopropyl]-ethylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164837841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).