(2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

C43H62N4O7 — CID 145189799

About (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 145189799) has the molecular formula C43H62N4O7 and a molecular weight of 746.99 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 145189799
• Molecular Formula: C43H62N4O7
• Molecular Weight: 746.99 g/mol
• Exact Mass: 746.46
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CCC1(CC(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C2(C)CO2)CCOCC1
• InChI: InChI=1S/C43H62N4O7/c1-7-43(20-22-53-23-21-43)27-37(48)44-33(19-18-31-14-10-8-11-15-31)39(50)46-35(25-30(4)5)40(51)47-36(26-32-16-12-9-13-17-32)41(52)45-34(24-29(2)3)38(49)42(6)28-54-42/h8-17,29-30,33-36H,7,18-28H2,1-6H3,(H,44,48)(H,45,52)(H,46,50)(H,47,51)/t33-,34-,35-,36?,42?/m0/s1
• InChIKey: SPWHISWIXXOWJP-TZSBJNGXSA-N
• XLogP: 4.85
• TPSA: 155.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.99
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 145189799) is (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is CCC1(CC(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C2(C)CO2)CCOCC1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is SPWHISWIXXOWJP-TZSBJNGXSA-N. The full InChI is InChI=1S/C43H62N4O7/c1-7-43(20-22-53-23-21-43)27-37(48)44-33(19-18-31-14-10-8-11-15-31)39(50)46-35(25-30(4)5)40(51)47-36(26-32-16-12-9-13-17-32)41(52)45-34(24-29(2)3)38(49)42(6)28-54-42/h8-17,29-30,33-36H,7,18-28H2,1-6H3,(H,44,48)(H,45,52)(H,46,50)(H,47,51)/t33-,34-,35-,36?,42?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide?

(2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 746.99 g/mol, XLogP of 4.85, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-(4-ethyloxan-4-yl)acetyl]amino]-4-phenylbutanoyl]amino]-4-methyl-N-[1-[[(2S)-4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 145189799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).