benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate

C34H37N3O7S — CID 139827687

About benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate

benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate (PubChem CID 139827687) has the molecular formula C34H37N3O7S and a molecular weight of 631.75 g/mol. Its IUPAC name is benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate.

Molecular Properties

• Compound Name: benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
• PubChem CID: 139827687
• Molecular Formula: C34H37N3O7S
• Molecular Weight: 631.75 g/mol
• Exact Mass: 631.24
• IUPAC Name: benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate
• SMILES: CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CSC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H37N3O7S/c1-23(2)29(36-34(42)44-20-26-16-10-5-11-17-26)32(40)37-22-45-21-28(37)35-31(39)27(18-24-12-6-3-7-13-24)30(38)33(41)43-19-25-14-8-4-9-15-25/h3-17,23,27-29H,18-22H2,1-2H3,(H,35,39)(H,36,42)/t27-,28+,29-/m0/s1
• InChIKey: NOHPMFZILGSSFJ-NHKHRBQYSA-N
• XLogP: 4.08
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.75
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?

The IUPAC name of benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate (CID 139827687) is benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate.

What is the SMILES notation for benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?

The canonical SMILES for benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CSC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)C(=O)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?

The InChIKey is NOHPMFZILGSSFJ-NHKHRBQYSA-N. The full InChI is InChI=1S/C34H37N3O7S/c1-23(2)29(36-34(42)44-20-26-16-10-5-11-17-26)32(40)37-22-45-21-28(37)35-31(39)27(18-24-12-6-3-7-13-24)30(38)33(41)43-19-25-14-8-4-9-15-25/h3-17,23,27-29H,18-22H2,1-2H3,(H,35,39)(H,36,42)/t27-,28+,29-/m0/s1.

What are the key properties of benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate?

benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate has a molecular weight of 631.75 g/mol, XLogP of 4.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S)-3-benzyl-4-[[(4R)-3-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-thiazolidin-4-yl]amino]-2,4-dioxobutanoate is sourced from PubChem (CID 139827687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).