3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid

C33H46N4O6S — CID 42626627

About 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid

3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid (PubChem CID 42626627) has the molecular formula C33H46N4O6S and a molecular weight of 626.82 g/mol. Its IUPAC name is 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid
• PubChem CID: 42626627
• Molecular Formula: C33H46N4O6S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.31
• IUPAC Name: 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid
• SMILES: CCC1=C(C)C(C[C@H]2NC(Cc3[nH]c(CC4NC(=O)C(C)[C@H]4[C@H](C)S)c(C)c3CCC(=O)O)=C(CCC(=O)O)[C@H]2C)=NC1=O
• InChI: InChI=1S/C33H46N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h16,18-19,23,28,31,34-35,44H,7-14H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t16-,18?,19+,23-,28?,31+/m1/s1
• InChIKey: FBLBEZLNXAVNNV-HMKSPMGYSA-N
• XLogP: 4.32
• TPSA: 160.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid?

The IUPAC name of 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid (CID 42626627) is 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid.

What is the SMILES notation for 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid?

The canonical SMILES for 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid is CCC1=C(C)C(C[C@H]2NC(Cc3[nH]c(CC4NC(=O)C(C)[C@H]4[C@H](C)S)c(C)c3CCC(=O)O)=C(CCC(=O)O)[C@H]2C)=NC1=O.

What is the InChIKey of 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid?

The InChIKey is FBLBEZLNXAVNNV-HMKSPMGYSA-N. The full InChI is InChI=1S/C33H46N4O6S/c1-7-20-15(2)25(36-33(20)43)12-23-16(3)21(8-10-29(38)39)26(34-23)14-27-22(9-11-30(40)41)17(4)24(35-27)13-28-31(19(6)44)18(5)32(42)37-28/h16,18-19,23,28,31,34-35,44H,7-14H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/t16-,18?,19+,23-,28?,31+/m1/s1.

What are the key properties of 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid?

3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid has a molecular weight of 626.82 g/mol, XLogP of 4.32, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-5-[[3-(2-carboxyethyl)-4-methyl-5-[[(3R)-4-methyl-5-oxo-3-[(1S)-1-sulfanylethyl]pyrrolidin-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-2-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methyl]-3-methyl-2,3-dihydro-1H-pyrrol-4-yl]propanoic acid is sourced from PubChem (CID 42626627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).