(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide

C35H49N5O5S — CID 153187988

About (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide (PubChem CID 153187988) has the molecular formula C35H49N5O5S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide
• PubChem CID: 153187988
• Molecular Formula: C35H49N5O5S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.35
• IUPAC Name: (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C35H49N5O5S/c1-22(2)19-28(30(41)35(6)21-45-35)38-31(42)24(5)36-33(44)29(20-23(3)4)39-32(43)27(18-17-25-13-9-7-10-14-25)40-34(46)37-26-15-11-8-12-16-26/h7-16,22-24,27-29H,17-21H2,1-6H3,(H,36,44)(H,38,42)(H,39,43)(H2,37,40,46)/t24-,27-,28-,29-,35+/m0/s1
• InChIKey: WHLPEXFZVBOAMG-JXXSKGEVSA-N
• XLogP: 3.90
• TPSA: 140.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide (CID 153187988) is (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=S)Nc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide?

The InChIKey is WHLPEXFZVBOAMG-JXXSKGEVSA-N. The full InChI is InChI=1S/C35H49N5O5S/c1-22(2)19-28(30(41)35(6)21-45-35)38-31(42)24(5)36-33(44)29(20-23(3)4)39-32(43)27(18-17-25-13-9-7-10-14-25)40-34(46)37-26-15-11-8-12-16-26/h7-16,22-24,27-29H,17-21H2,1-6H3,(H,36,44)(H,38,42)(H,39,43)(H2,37,40,46)/t24-,27-,28-,29-,35+/m0/s1.

What are the key properties of (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide?

(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide has a molecular weight of 651.87 g/mol, XLogP of 3.90, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2S)-4-phenyl-2-(phenylcarbamothioylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 153187988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).