(2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide

C30H43N4O8+ — CID 145433232

About (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide

(2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 145433232) has the molecular formula C30H43N4O8+ and a molecular weight of 587.69 g/mol. Its IUPAC name is (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 145433232
• Molecular Formula: C30H43N4O8+
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.31
• IUPAC Name: (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc([C@H](O)[C@@H](NC(=O)[C@@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@H](CC2=CCCC2)C(=O)[C@]2(C)CO2)cc1
• InChI: InChI=1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/t19-,23-,25-,26+,30+/m1/s1
• InChIKey: GHYOCDFICYLMRF-UDJOGHPWSA-O
• XLogP: -1.02
• TPSA: 160.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 145433232) is (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc([C@H](O)[C@@H](NC(=O)[C@@H](C)NC(=O)C[NH+]2CCOCC2)C(=O)N[C@H](CC2=CCCC2)C(=O)[C@]2(C)CO2)cc1.

What is the InChIKey of (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?

The InChIKey is GHYOCDFICYLMRF-UDJOGHPWSA-O. The full InChI is InChI=1S/C30H42N4O8/c1-19(31-24(35)17-34-12-14-41-15-13-34)28(38)33-25(26(36)21-8-10-22(40-3)11-9-21)29(39)32-23(16-20-6-4-5-7-20)27(37)30(2)18-42-30/h6,8-11,19,23,25-26,36H,4-5,7,12-18H2,1-3H3,(H,31,35)(H,32,39)(H,33,38)/p+1/t19-,23-,25-,26+,30+/m1/s1.

What are the key properties of (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide?

(2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 587.69 g/mol, XLogP of -1.02, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N-[(2R)-3-(cyclopenten-1-yl)-1-[(2S)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-3-(4-methoxyphenyl)-2-[[(2R)-2-[(2-morpholin-4-ium-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 145433232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).