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

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

(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (PubChem CID 155627386) has the molecular formula C17H34BN5O7S and a molecular weight of 463.37 g/mol. Its IUPAC name is (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name	(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
PubChem CID	155627386
Molecular Formula	C17H34BN5O7S
Molecular Weight	463.37 g/mol
Exact Mass	463.23
IUPAC Name	(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid
SMILES	CC(N(C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)N)(C(=O)O)C1)C1(N)CC1
InChI	InChI=1S/C17H34BN5O7S/c1-11(19)14(24)21-17(15(25)26)10-23(9-13(17)5-4-8-18(27)28)31(29,30)22(3)12(2)16(20)6-7-16/h11-13,27-28H,4-10,19-20H2,1-3H3,(H,21,24)(H,25,26)/t11-,12?,13-,17-/m0/s1
InChIKey	FAOJRLLCZUKUAF-NBZQMUKKSA-N
XLogP	-2.49
TPSA	199.52 Å²
H-Bond Donors	6
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.37
LogP ≤ 5	-2.49
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-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid (CID 155627386) is (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is CC(N(C)S(=O)(=O)N1C[C@H](CCCB(O)O)[C@](NC(=O)[C@H](C)N)(C(=O)O)C1)C1(N)CC1.

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

The InChIKey is FAOJRLLCZUKUAF-NBZQMUKKSA-N. The full InChI is InChI=1S/C17H34BN5O7S/c1-11(19)14(24)21-17(15(25)26)10-23(9-13(17)5-4-8-18(27)28)31(29,30)22(3)12(2)16(20)6-7-16/h11-13,27-28H,4-10,19-20H2,1-3H3,(H,21,24)(H,25,26)/t11-,12?,13-,17-/m0/s1.

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

(3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid has a molecular weight of 463.37 g/mol, XLogP of -2.49, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-1-[1-(1-aminocyclopropyl)ethyl-methylsulfamoyl]-3-[[(2S)-2-aminopropanoyl]amino]-4-(3-boronopropyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 155627386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).