(2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide

C33H41N5O5S — CID 161479813

About (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide

(2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide (PubChem CID 161479813) has the molecular formula C33H41N5O5S and a molecular weight of 619.79 g/mol. Its IUPAC name is (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide
• PubChem CID: 161479813
• Molecular Formula: C33H41N5O5S
• Molecular Weight: 619.79 g/mol
• Exact Mass: 619.28
• IUPAC Name: (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide
• SMILES: CC/C(N)=N\CCC[C@H](NC(=O)C(CC(=O)[C@H](CCC(C)=O)NC(C)=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1
• InChI: InChI=1S/C33H41N5O5S/c1-4-30(34)35-18-10-14-27(31(42)33-38-26-13-8-9-15-29(26)44-33)37-32(43)24(19-23-11-6-5-7-12-23)20-28(41)25(36-22(3)40)17-16-21(2)39/h5-9,11-13,15,24-25,27H,4,10,14,16-20H2,1-3H3,(H2,34,35)(H,36,40)(H,37,43)/t24?,25-,27-/m0/s1
• InChIKey: RXJFSUONBZBCFG-XICMLOBYSA-N
• XLogP: 4.20
• TPSA: 160.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.79
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide?

The IUPAC name of (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide (CID 161479813) is (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide.

What is the SMILES notation for (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide?

The canonical SMILES for (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide is CC/C(N)=N\CCC[C@H](NC(=O)C(CC(=O)[C@H](CCC(C)=O)NC(C)=O)Cc1ccccc1)C(=O)c1nc2ccccc2s1.

What is the InChIKey of (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide?

The InChIKey is RXJFSUONBZBCFG-XICMLOBYSA-N. The full InChI is InChI=1S/C33H41N5O5S/c1-4-30(34)35-18-10-14-27(31(42)33-38-26-13-8-9-15-29(26)44-33)37-32(43)24(19-23-11-6-5-7-12-23)20-28(41)25(36-22(3)40)17-16-21(2)39/h5-9,11-13,15,24-25,27H,4,10,14,16-20H2,1-3H3,(H2,34,35)(H,36,40)(H,37,43)/t24?,25-,27-/m0/s1.

What are the key properties of (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide?

(2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide has a molecular weight of 619.79 g/mol, XLogP of 4.20, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-acetamido-N-[(2S)-5-(1-aminopropylideneamino)-1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-2-benzyl-4,8-dioxononanamide is sourced from PubChem (CID 161479813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).