(3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid

C33H41N5O8S — CID 166606300

About (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid

(3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid (PubChem CID 166606300) has the molecular formula C33H41N5O8S and a molecular weight of 667.78 g/mol. Its IUPAC name is (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid
• PubChem CID: 166606300
• Molecular Formula: C33H41N5O8S
• Molecular Weight: 667.78 g/mol
• Exact Mass: 667.27
• IUPAC Name: (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid
• SMILES: C=CC1C(=O)N[C@@]2(/C=c3\[nH]/c(=C\[C@]45NN4/C(=C/C4NC(=O)[C@H](C)[C@H]4CCS)C(C)=C5CCC(=O)O)c([C@@H](O)CC(=O)O)c3C)O[C@@]12C
• InChI: InChI=1S/C33H41N5O8S/c1-6-19-30(45)36-33(31(19,5)46-33)14-22-17(4)28(25(39)12-27(42)43)23(34-22)13-32-20(7-8-26(40)41)16(3)24(38(32)37-32)11-21-18(9-10-47)15(2)29(44)35-21/h6,11,13-15,18-19,21,25,34,37,39,47H,1,7-10,12H2,2-5H3,(H,35,44)(H,36,45)(H,40,41)(H,42,43)/b22-14-,23-13-,24-11+/t15-,18-,19?,21?,25+,31+,32+,33+,38?/m1/s1
• InChIKey: IWMKICDJPSCPKX-VCMVVHAGSA-N
• XLogP: 0.48
• TPSA: 206.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.78
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid?

The IUPAC name of (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid (CID 166606300) is (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid.

What is the SMILES notation for (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid?

The canonical SMILES for (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid is C=CC1C(=O)N[C@@]2(/C=c3\[nH]/c(=C\[C@]45NN4/C(=C/C4NC(=O)[C@H](C)[C@H]4CCS)C(C)=C5CCC(=O)O)c([C@@H](O)CC(=O)O)c3C)O[C@@]12C.

What is the InChIKey of (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid?

The InChIKey is IWMKICDJPSCPKX-VCMVVHAGSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-6-19-30(45)36-33(31(19,5)46-33)14-22-17(4)28(25(39)12-27(42)43)23(34-22)13-32-20(7-8-26(40)41)16(3)24(38(32)37-32)11-21-18(9-10-47)15(2)29(44)35-21/h6,11,13-15,18-19,21,25,34,37,39,47H,1,7-10,12H2,2-5H3,(H,35,44)(H,36,45)(H,40,41)(H,42,43)/b22-14-,23-13-,24-11+/t15-,18-,19?,21?,25+,31+,32+,33+,38?/m1/s1.

What are the key properties of (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid?

(3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid has a molecular weight of 667.78 g/mol, XLogP of 0.48, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2Z,5Z)-2-[[(2E,5S)-4-(2-carboxyethyl)-3-methyl-2-[[(3R,4R)-4-methyl-5-oxo-3-(2-sulfanylethyl)pyrrolidin-2-yl]methylidene]-1,6-diazabicyclo[3.1.0]hex-3-en-5-yl]methylidene]-5-[[(1S,5S)-4-ethenyl-5-methyl-3-oxo-6-oxa-2-azabicyclo[3.1.0]hexan-1-yl]methylidene]-4-methylpyrrol-3-yl]-3-hydroxypropanoic acid is sourced from PubChem (CID 166606300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).