(3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid

C26H35N3O8S — CID 87945976

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid (PubChem CID 87945976) has the molecular formula C26H35N3O8S and a molecular weight of 549.65 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid
• PubChem CID: 87945976
• Molecular Formula: C26H35N3O8S
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.21
• IUPAC Name: (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid
• SMILES: CCCC[C@@H](COC1OC(=O)OCCN1Cc1cccs1)NCN[C@@H](CC(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H35N3O8S/c1-2-3-5-19(15-34-25-29(9-10-33-26(32)37-25)14-20-6-4-11-38-20)27-16-28-21(13-24(30)31)18-7-8-22-23(12-18)36-17-35-22/h4,6-8,11-12,19,21,25,27-28H,2-3,5,9-10,13-17H2,1H3,(H,30,31)/t19-,21-,25?/m0/s1
• InChIKey: MMZGDKAGHTVQIX-BODDRMQBSA-N
• XLogP: 3.66
• TPSA: 127.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid?

The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid (CID 87945976) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid.

What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid?

The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid is CCCC[C@@H](COC1OC(=O)OCCN1Cc1cccs1)NCN[C@@H](CC(=O)O)c1ccc2c(c1)OCO2.

What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid?

The InChIKey is MMZGDKAGHTVQIX-BODDRMQBSA-N. The full InChI is InChI=1S/C26H35N3O8S/c1-2-3-5-19(15-34-25-29(9-10-33-26(32)37-25)14-20-6-4-11-38-20)27-16-28-21(13-24(30)31)18-7-8-22-23(12-18)36-17-35-22/h4,6-8,11-12,19,21,25,27-28H,2-3,5,9-10,13-17H2,1H3,(H,30,31)/t19-,21-,25?/m0/s1.

What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid?

(3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid has a molecular weight of 549.65 g/mol, XLogP of 3.66, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[[[(2S)-1-[[2-oxo-5-(thiophen-2-ylmethyl)-1,3,5-dioxazepan-4-yl]oxy]hexan-2-yl]amino]methylamino]propanoic acid is sourced from PubChem (CID 87945976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).