acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea

C34H49N7O13S — CID 145098179

About acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea

acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea (PubChem CID 145098179) has the molecular formula C34H49N7O13S and a molecular weight of 795.87 g/mol. Its IUPAC name is acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea.

Molecular Properties

• Compound Name: acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
• PubChem CID: 145098179
• Molecular Formula: C34H49N7O13S
• Molecular Weight: 795.87 g/mol
• Exact Mass: 795.31
• IUPAC Name: acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea
• SMILES: C#C.CC(C)C(NC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(COC=O)cc1.CCCNC(N)=O
• InChI: InChI=1S/C28H37N5O12S.C4H10N2O.C2H2/c1-19(2)27(28(40)29-15-23(36)30-21-5-3-20(4-6-21)17-45-18-34)31-22(35)9-10-32(11-12-44-13-14-46(41,42)43)26(39)16-33-24(37)7-8-25(33)38;1-2-3-6-4(5)7;1-2/h3-8,18-19,27H,9-17H2,1-2H3,(H,29,40)(H,30,36)(H,31,35)(H,41,42,43);2-3H2,1H3,(H3,5,6,7);1-2H
• InChIKey: BSUXEPMEBOVUQS-UHFFFAOYSA-N
• XLogP: -1.08
• TPSA: 290.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.87
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea?

The IUPAC name of acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea (CID 145098179) is acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea.

What is the SMILES notation for acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea?

The canonical SMILES for acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea is C#C.CC(C)C(NC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(COC=O)cc1.CCCNC(N)=O.

What is the InChIKey of acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea?

The InChIKey is BSUXEPMEBOVUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O12S.C4H10N2O.C2H2/c1-19(2)27(28(40)29-15-23(36)30-21-5-3-20(4-6-21)17-45-18-34)31-22(35)9-10-32(11-12-44-13-14-46(41,42)43)26(39)16-33-24(37)7-8-25(33)38;1-2-3-6-4(5)7;1-2/h3-8,18-19,27H,9-17H2,1-2H3,(H,29,40)(H,30,36)(H,31,35)(H,41,42,43);2-3H2,1H3,(H3,5,6,7);1-2H.

What are the key properties of acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea?

acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea has a molecular weight of 795.87 g/mol, XLogP of -1.08, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[3-[[1-[[2-[4-(formyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]amino]ethoxy]ethanesulfonic acid;propylurea is sourced from PubChem (CID 145098179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).