(2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide

C23H35N3O5 — CID 145001919

About (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide

(2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide (PubChem CID 145001919) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
• PubChem CID: 145001919
• Molecular Formula: C23H35N3O5
• Molecular Weight: 433.55 g/mol
• Exact Mass: 433.26
• IUPAC Name: (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide
• SMILES: COC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C23H35N3O5/c1-15(2)12-18(20(27)23(3)14-31-23)25-22(29)19(13-30-4)26-21(28)17(24)11-10-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14,24H2,1-4H3,(H,25,29)(H,26,28)/t17-,18-,19-,23+/m0/s1
• InChIKey: CRNGZQWZQPGIOT-KEXUJGGDSA-N
• XLogP: 0.97
• TPSA: 123.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.55
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide (CID 145001919) is (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide is COC[C@H](NC(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

The InChIKey is CRNGZQWZQPGIOT-KEXUJGGDSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-15(2)12-18(20(27)23(3)14-31-23)25-22(29)19(13-30-4)26-21(28)17(24)11-10-16-8-6-5-7-9-16/h5-9,15,17-19H,10-14,24H2,1-4H3,(H,25,29)(H,26,28)/t17-,18-,19-,23+/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide?

(2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide has a molecular weight of 433.55 g/mol, XLogP of 0.97, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-3-methoxy-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbutanamide is sourced from PubChem (CID 145001919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).