3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

C33H44N4O7 — CID 155803906

About 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (PubChem CID 155803906) has the molecular formula C33H44N4O7 and a molecular weight of 608.74 g/mol. Its IUPAC name is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• PubChem CID: 155803906
• Molecular Formula: C33H44N4O7
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.32
• IUPAC Name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
• SMILES: CCC1=C(O)N[C@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[C@]12CO2
• InChI: InChI=1S/C33H44N4O7/c1-6-19-18(5)31(42)36-25(19)12-23-16(3)20(8-10-29(38)39)26(34-23)13-27-21(9-11-30(40)41)17(4)24(35-27)14-28-33(15-44-33)22(7-2)32(43)37-28/h12,18-19,28,34-35,37,43H,6-11,13-15H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)/b25-12-/t18-,19-,28-,33+/m1/s1
• InChIKey: NLDLFCVDVMMRFT-AVLPIAKVSA-N
• XLogP: 4.18
• TPSA: 180.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The IUPAC name of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid (CID 155803906) is 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid.

What is the SMILES notation for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The canonical SMILES for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is CCC1=C(O)N[C@H](Cc2[nH]c(Cc3[nH]c(/C=C4\NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)[C@]12CO2.

What is the InChIKey of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

The InChIKey is NLDLFCVDVMMRFT-AVLPIAKVSA-N. The full InChI is InChI=1S/C33H44N4O7/c1-6-19-18(5)31(42)36-25(19)12-23-16(3)20(8-10-29(38)39)26(34-23)13-27-21(9-11-30(40)41)17(4)24(35-27)14-28-33(15-44-33)22(7-2)32(43)37-28/h12,18-19,28,34-35,37,43H,6-11,13-15H2,1-5H3,(H,36,42)(H,38,39)(H,40,41)/b25-12-/t18-,19-,28-,33+/m1/s1.

What are the key properties of 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid?

3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 608.74 g/mol, XLogP of 4.18, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[[(3S,7R)-4-ethyl-5-hydroxy-1-oxa-6-azaspiro[2.4]hept-4-en-7-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 155803906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).