(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide

C33H46N4O8 — CID 176956023

About (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide (PubChem CID 176956023) has the molecular formula C33H46N4O8 and a molecular weight of 626.75 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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide
• PubChem CID: 176956023
• Molecular Formula: C33H46N4O8
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.33
• IUPAC Name: (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide
• SMILES: C[C@H](NC(=O)CN1CCCOCC1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1)[C@H](O)c1ccc(OC2CC2)cc1
• InChI: InChI=1S/C33H46N4O8/c1-21(34-27(38)19-37-14-5-16-43-17-15-37)31(41)36-28(29(39)23-8-10-24(11-9-23)45-25-12-13-25)32(42)35-26(18-22-6-3-4-7-22)30(40)33(2)20-44-33/h6,8-11,21,25-26,28-29,39H,3-5,7,12-20H2,1-2H3,(H,34,38)(H,35,42)(H,36,41)/t21-,26-,28-,29+,33+/m0/s1
• InChIKey: OMCMRFNVZPYJHZ-ZEUAKJQASA-N
• XLogP: 1.32
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide (CID 176956023) is (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide is C[C@H](NC(=O)CN1CCCOCC1)C(=O)N[C@H](C(=O)N[C@@H](CC1=CCCC1)C(=O)[C@@]1(C)CO1)[C@H](O)c1ccc(OC2CC2)cc1.

What is the InChIKey of (2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide?

The InChIKey is OMCMRFNVZPYJHZ-ZEUAKJQASA-N. The full InChI is InChI=1S/C33H46N4O8/c1-21(34-27(38)19-37-14-5-16-43-17-15-37)31(41)36-28(29(39)23-8-10-24(11-9-23)45-25-12-13-25)32(42)35-26(18-22-6-3-4-7-22)30(40)33(2)20-44-33/h6,8-11,21,25-26,28-29,39H,3-5,7,12-20H2,1-2H3,(H,34,38)(H,35,42)(H,36,41)/t21-,26-,28-,29+,33+/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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide?

(2S,3R)-N-[(2S)-3-(cyclopenten-1-yl)-1-[(2R)-2-methyloxiran-2-yl]-1-oxopropan-2-yl]-3-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide has a molecular weight of 626.75 g/mol, XLogP of 1.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-(4-cyclopropyloxyphenyl)-3-hydroxy-2-[[(2S)-2-[[2-(1,4-oxazepan-4-yl)acetyl]amino]propanoyl]amino]propanamide is sourced from PubChem (CID 176956023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).