2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C27H48N6O13S — CID 134534901

About 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 134534901) has the molecular formula C27H48N6O13S and a molecular weight of 696.78 g/mol. Its IUPAC name is 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• PubChem CID: 134534901
• Molecular Formula: C27H48N6O13S
• Molecular Weight: 696.78 g/mol
• Exact Mass: 696.30
• IUPAC Name: 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
• SMILES: CCC(CO)OC(COC(=O)NNCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)OC
• InChI: InChI=1S/C27H48N6O13S/c1-3-18(15-34)46-24(42-2)16-45-27(41)32-31-7-6-29-22(36)5-10-43-12-13-44-11-8-30-21(35)4-9-33-23(37)14-20(25(33)38)47-17-19(28)26(39)40/h18-20,24,31,34H,3-17,28H2,1-2H3,(H,29,36)(H,30,35)(H,32,41)(H,39,40)
• InChIKey: DXQHDLWGSMLGFE-UHFFFAOYSA-N
• XLogP: -2.70
• TPSA: 266.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.78
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The IUPAC name of 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 134534901) is 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

What is the SMILES notation for 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The canonical SMILES for 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is CCC(CO)OC(COC(=O)NNCCNC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(SCC(N)C(=O)O)C1=O)OC.

What is the InChIKey of 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

The InChIKey is DXQHDLWGSMLGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O13S/c1-3-18(15-34)46-24(42-2)16-45-27(41)32-31-7-6-29-22(36)5-10-43-12-13-44-11-8-30-21(35)4-9-33-23(37)14-20(25(33)38)47-17-19(28)26(39)40/h18-20,24,31,34H,3-17,28H2,1-2H3,(H,29,36)(H,30,35)(H,32,41)(H,39,40).

What are the key properties of 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?

2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 696.78 g/mol, XLogP of -2.70, 27 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[3-[2-[2-[3-[2-[2-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylhydrazinyl]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 134534901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).