(3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid

C33H46N4O7S — CID 156612892

About (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid

(3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid (PubChem CID 156612892) has the molecular formula C33H46N4O7S and a molecular weight of 642.82 g/mol. Its IUPAC name is (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid
• PubChem CID: 156612892
• Molecular Formula: C33H46N4O7S
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.31
• IUPAC Name: (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid
• SMILES: CC[C@H]1C(Cc2[nH]c(CC3N/C(=C/C4=C(C)[C@@](S)(CC)C(=O)N4)C(C)=C3[C@H](O)CC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C
• InChI: InChI=1S/C33H46N4O7S/c1-7-19-16(4)31(43)36-24(19)12-21-15(3)20(9-10-28(39)40)25(34-21)13-26-30(27(38)14-29(41)42)17(5)22(35-26)11-23-18(6)33(45,8-2)32(44)37-23/h11,16,19,24,26-27,34-35,38,45H,7-10,12-14H2,1-6H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)/b22-11+/t16-,19-,24?,26?,27-,33+/m1/s1
• InChIKey: BKZCUWCTQRFPFA-QODBPKIDSA-N
• XLogP: 3.08
• TPSA: 180.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid?

The IUPAC name of (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid (CID 156612892) is (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid.

What is the SMILES notation for (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid?

The canonical SMILES for (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid is CC[C@H]1C(Cc2[nH]c(CC3N/C(=C/C4=C(C)[C@@](S)(CC)C(=O)N4)C(C)=C3[C@H](O)CC(=O)O)c(CCC(=O)O)c2C)NC(=O)[C@@H]1C.

What is the InChIKey of (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid?

The InChIKey is BKZCUWCTQRFPFA-QODBPKIDSA-N. The full InChI is InChI=1S/C33H46N4O7S/c1-7-19-16(4)31(43)36-24(19)12-21-15(3)20(9-10-28(39)40)25(34-21)13-26-30(27(38)14-29(41)42)17(5)22(35-26)11-23-18(6)33(45,8-2)32(44)37-23/h11,16,19,24,26-27,34-35,38,45H,7-10,12-14H2,1-6H3,(H,36,43)(H,37,44)(H,39,40)(H,41,42)/b22-11+/t16-,19-,24?,26?,27-,33+/m1/s1.

What are the key properties of (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid?

(3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid has a molecular weight of 642.82 g/mol, XLogP of 3.08, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5E)-2-[[3-(2-carboxyethyl)-5-[[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(4S)-4-ethyl-3-methyl-5-oxo-4-sulfanyl-1H-pyrrol-2-yl]methylidene]-4-methyl-1,2-dihydropyrrol-3-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 156612892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).