(2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide

C32H42N6O8S — CID 156898178

About (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide

(2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide (PubChem CID 156898178) has the molecular formula C32H42N6O8S and a molecular weight of 670.79 g/mol. Its IUPAC name is (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide
• PubChem CID: 156898178
• Molecular Formula: C32H42N6O8S
• Molecular Weight: 670.79 g/mol
• Exact Mass: 670.28
• IUPAC Name: (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide
• SMILES: C[C@]1(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCc2ccccc2)NC(=O)CNN2CCS(=O)(=O)CC2)CO1
• InChI: InChI=1S/C32H42N6O8S/c1-32(22-46-32)27(39)19-33-31(43)26(18-24-10-6-3-7-11-24)37-28(40)20-34-30(42)25(13-12-23-8-4-2-5-9-23)36-29(41)21-35-38-14-16-47(44,45)17-15-38/h2-11,25-26,35H,12-22H2,1H3,(H,33,43)(H,34,42)(H,36,41)(H,37,40)/t25-,26-,32+/m0/s1
• InChIKey: GXPVCDOSARSLSI-RCXVBCEZSA-N
• XLogP: -1.34
• TPSA: 195.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.79
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide?

The IUPAC name of (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide (CID 156898178) is (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide?

The canonical SMILES for (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide is C[C@]1(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CCc2ccccc2)NC(=O)CNN2CCS(=O)(=O)CC2)CO1.

What is the InChIKey of (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide?

The InChIKey is GXPVCDOSARSLSI-RCXVBCEZSA-N. The full InChI is InChI=1S/C32H42N6O8S/c1-32(22-46-32)27(39)19-33-31(43)26(18-24-10-6-3-7-11-24)37-28(40)20-34-30(42)25(13-12-23-8-4-2-5-9-23)36-29(41)21-35-38-14-16-47(44,45)17-15-38/h2-11,25-26,35H,12-22H2,1H3,(H,33,43)(H,34,42)(H,36,41)(H,37,40)/t25-,26-,32+/m0/s1.

What are the key properties of (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide?

(2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide has a molecular weight of 670.79 g/mol, XLogP of -1.34, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(1,1-dioxo-1,4-thiazinan-4-yl)amino]acetyl]amino]-N-[2-[[(2S)-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-4-phenylbutanamide is sourced from PubChem (CID 156898178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).