(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid

C26H29N3O6S — CID 142653177

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid (PubChem CID 142653177) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
• PubChem CID: 142653177
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid
• SMILES: CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C=CC=CN(Cc2cccs2)C1=O
• InChI: InChI=1S/C26H29N3O6S/c1-2-3-8-21(29-12-5-4-11-28(26(29)33)16-19-7-6-13-36-19)25(32)27-20(15-24(30)31)18-9-10-22-23(14-18)35-17-34-22/h4-7,9-14,20-21H,2-3,8,15-17H2,1H3,(H,27,32)(H,30,31)/t20-,21-/m0/s1
• InChIKey: IWFDYPVYWAYPGA-SFTDATJTSA-N
• XLogP: 4.63
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid (CID 142653177) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid is CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2)N1C=CC=CN(Cc2cccs2)C1=O.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid?

The InChIKey is IWFDYPVYWAYPGA-SFTDATJTSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-2-3-8-21(29-12-5-4-11-28(26(29)33)16-19-7-6-13-36-19)25(32)27-20(15-24(30)31)18-9-10-22-23(14-18)35-17-34-22/h4-7,9-14,20-21H,2-3,8,15-17H2,1H3,(H,27,32)(H,30,31)/t20-,21-/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid has a molecular weight of 511.60 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[2-oxo-3-(thiophen-2-ylmethyl)-1,3-diazepin-1-yl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 142653177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).