(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide

C32H45N3O5 — CID 134460971

About (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide (PubChem CID 134460971) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide
• PubChem CID: 134460971
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide
• SMILES: COc1ccc(C[C@H](NC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(C)C)C(=O)[C@@]2(C)CO2)cc1
• InChI: InChI=1S/C32H45N3O5/c1-21(2)12-17-26(29(36)32(5)20-40-32)34-31(38)28(18-23-10-8-7-9-11-23)35-30(37)27(33-22(3)4)19-24-13-15-25(39-6)16-14-24/h7-11,13-16,21-22,26-28,33H,12,17-20H2,1-6H3,(H,34,38)(H,35,37)/t26-,27-,28-,32+/m0/s1
• InChIKey: TVCGKANTJIWTRC-BQUCCUTGSA-N
• XLogP: 3.61
• TPSA: 109.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.61
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-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide (CID 134460971) is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide is COc1ccc(C[C@H](NC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(C)C)C(=O)[C@@]2(C)CO2)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide?

The InChIKey is TVCGKANTJIWTRC-BQUCCUTGSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-21(2)12-17-26(29(36)32(5)20-40-32)34-31(38)28(18-23-10-8-7-9-11-23)35-30(37)27(33-22(3)4)19-24-13-15-25(39-6)16-14-24/h7-11,13-16,21-22,26-28,33H,12,17-20H2,1-6H3,(H,34,38)(H,35,37)/t26-,27-,28-,32+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide?

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide has a molecular weight of 551.73 g/mol, XLogP of 3.61, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-(propan-2-ylamino)propanoyl]amino]-N-[(2S)-5-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 134460971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).