(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

C29H39F2N5O8 — CID 176956065

About (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (PubChem CID 176956065) has the molecular formula C29H39F2N5O8 and a molecular weight of 623.65 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• PubChem CID: 176956065
• Molecular Formula: C29H39F2N5O8
• Molecular Weight: 623.65 g/mol
• Exact Mass: 623.28
• IUPAC Name: (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide
• SMILES: C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1)[C@H](O)c1ccc(OC(F)F)nc1
• InChI: InChI=1S/C29H39F2N5O8/c1-17(33-21(37)15-36-9-11-42-12-10-36)26(40)35-23(24(38)19-7-8-22(32-14-19)44-28(30)31)27(41)34-20(13-18-5-3-4-6-18)25(39)29(2)16-43-29/h5,7-8,14,17,20,23-24,28,38H,3-4,6,9-13,15-16H2,1-2H3,(H,33,37)(H,34,41)(H,35,40)/t17-,20-,23-,24+,29+/m0/s1
• InChIKey: OYYROVNQFBEAQN-XJCQIGPSSA-N
• XLogP: 0.38
• TPSA: 171.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.65
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
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-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The IUPAC name of (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide (CID 176956065) is (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide.

What is the SMILES notation for (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The canonical SMILES for (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is C[C@H](NC(=O)CN1CCOCC1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1)[C@H](O)c1ccc(OC(F)F)nc1.

What is the InChIKey of (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

The InChIKey is OYYROVNQFBEAQN-XJCQIGPSSA-N. The full InChI is InChI=1S/C29H39F2N5O8/c1-17(33-21(37)15-36-9-11-42-12-10-36)26(40)35-23(24(38)19-7-8-22(32-14-19)44-28(30)31)27(41)34-20(13-18-5-3-4-6-18)25(39)29(2)16-43-29/h5,7-8,14,17,20,23-24,28,38H,3-4,6,9-13,15-16H2,1-2H3,(H,33,37)(H,34,41)(H,35,40)/t17-,20-,23-,24+,29+/m0/s1.

What are the key properties of (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide?

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide has a molecular weight of 623.65 g/mol, XLogP of 0.38, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]-3-hydroxy-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]propanoyl]amino]propanamide is sourced from PubChem (CID 176956065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).