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

C₃₁H₄₄F₂N₄O₇ — CID 155547121

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

(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 155547121) has the molecular formula C₃₁H₄₄F₂N₄O₇ and a molecular weight of 622.71 g/mol. Its IUPAC name is (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 155547121
• Molecular Formula: C₃₁H₄₄F₂N₄O₇
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.32
• IUPAC Name: (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(F)(F)CC2)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C31H44F2N4O7/c1-20(34-26(38)18-37-12-14-43-15-13-37)28(40)36-25(17-21-4-6-23(42-3)7-5-21)29(41)35-24(27(39)30(2)19-44-30)16-22-8-10-31(32,33)11-9-22/h4-7,20,22,24-25H,8-19H2,1-3H3,(H,34,38)(H,35,41)(H,36,40)/t20-,24-,25-,30+/m0/s1
• InChIKey: RDIAOLJWQRRYIC-NHPFZIKMSA-N
• XLogP: 1.62
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 155547121) is (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

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

The canonical SMILES for (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCC(F)(F)CC2)C(=O)[C@@]2(C)CO2)cc1.

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

The InChIKey is RDIAOLJWQRRYIC-NHPFZIKMSA-N. The full InChI is InChI=1S/C31H44F2N4O7/c1-20(34-26(38)18-37-12-14-43-15-13-37)28(40)36-25(17-21-4-6-23(42-3)7-5-21)29(41)35-24(27(39)30(2)19-44-30)16-22-8-10-31(32,33)11-9-22/h4-7,20,22,24-25H,8-19H2,1-3H3,(H,34,38)(H,35,41)(H,36,40)/t20-,24-,25-,30+/m0/s1.

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

(2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 622.71 g/mol, XLogP of 1.62, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3-(4,4-difluorocyclohexyl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-methoxyphenyl)-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 155547121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155547121 — identifiers, structure, computed properties (public domain)

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