(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide

C32H45F4N5O9 — CID 90042704

About (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide

(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide (PubChem CID 90042704) has the molecular formula C32H45F4N5O9 and a molecular weight of 719.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide
• PubChem CID: 90042704
• Molecular Formula: C32H45F4N5O9
• Molecular Weight: 719.73 g/mol
• Exact Mass: 719.32
• IUPAC Name: (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide
• SMILES: COC(F)(F)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(F)(F)OC
• InChI: InChI=1S/C32H45F4N5O9/c1-19(2)15-21(26(43)30(3)18-50-30)38-28(45)24(31(33,34)47-4)40-29(46)25(32(35,36)48-5)39-27(44)22(16-20-9-7-6-8-10-20)37-23(42)17-41-11-13-49-14-12-41/h6-10,19,21-22,24-25H,11-18H2,1-5H3,(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t21-,22-,24-,25-,30+/m0/s1
• InChIKey: HYBYOPDMOCEYRC-YJBDRIKWSA-N
• XLogP: 0.38
• TPSA: 176.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.73
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide (CID 90042704) is (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide is COC(F)(F)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)C(F)(F)OC.

What is the InChIKey of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide?

The InChIKey is HYBYOPDMOCEYRC-YJBDRIKWSA-N. The full InChI is InChI=1S/C32H45F4N5O9/c1-19(2)15-21(26(43)30(3)18-50-30)38-28(45)24(31(33,34)47-4)40-29(46)25(32(35,36)48-5)39-27(44)22(16-20-9-7-6-8-10-20)37-23(42)17-41-11-13-49-14-12-41/h6-10,19,21-22,24-25H,11-18H2,1-5H3,(H,37,42)(H,38,45)(H,39,44)(H,40,46)/t21-,22-,24-,25-,30+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide?

(2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide has a molecular weight of 719.73 g/mol, XLogP of 0.38, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1,1-difluoro-1-methoxy-3-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-3-oxopropan-2-yl]-3,3-difluoro-3-methoxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-3-phenylpropanoyl]amino]propanamide is sourced from PubChem (CID 90042704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).