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

C31H44N4O9 — CID 142800108

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

(2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide (PubChem CID 142800108) has the molecular formula C31H44N4O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 142800108
• Molecular Formula: C31H44N4O9
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.31
• IUPAC Name: (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H44N4O9/c1-31(18-44-31)28(39)23(14-19-6-4-3-5-7-19)34-30(41)26(27(38)20-8-10-21(42-2)11-9-20)35-29(40)24(17-36)33-25(37)15-22-16-32-12-13-43-22/h6,8-11,22-24,26-27,32,36,38H,3-5,7,12-18H2,1-2H3,(H,33,37)(H,34,41)(H,35,40)/t22?,23-,24-,26-,27+,31+/m0/s1
• InChIKey: PYLXRYQUBFICBL-FVTASNQKSA-N
• XLogP: -0.20
• TPSA: 187.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide (CID 142800108) is (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide.

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

The canonical SMILES for (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide is COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)CC2CNCCO2)C(=O)N[C@@H](CC2=CCCCC2)C(=O)[C@@]2(C)CO2)cc1.

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

The InChIKey is PYLXRYQUBFICBL-FVTASNQKSA-N. The full InChI is InChI=1S/C31H44N4O9/c1-31(18-44-31)28(39)23(14-19-6-4-3-5-7-19)34-30(41)26(27(38)20-8-10-21(42-2)11-9-20)35-29(40)24(17-36)33-25(37)15-22-16-32-12-13-43-22/h6,8-11,22-24,26-27,32,36,38H,3-5,7,12-18H2,1-2H3,(H,33,37)(H,34,41)(H,35,40)/t22?,23-,24-,26-,27+,31+/m0/s1.

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

(2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide has a molecular weight of 616.71 g/mol, XLogP of -0.20, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-3-(cyclohexen-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-hydroxy-2-[[(2S)-3-hydroxy-2-[(2-morpholin-2-ylacetyl)amino]propanoyl]amino]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 142800108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).