5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide

C44H68N6O16 — CID 143854273

About 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide

5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide (PubChem CID 143854273) has the molecular formula C44H68N6O16 and a molecular weight of 937.05 g/mol. Its IUPAC name is 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide
• PubChem CID: 143854273
• Molecular Formula: C44H68N6O16
• Molecular Weight: 937.05 g/mol
• Exact Mass: 936.47
• IUPAC Name: 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide
• SMILES: CCc1c(C(=O)NC(CO)CO)c(C)c(C(=O)NCC(O)CO)c(C)c1N(CC(O)C(O)CN(C(C)=O)c1c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NC(CO)CO)c1CC)C(C)=O
• InChI: InChI=1S/C44H68N6O16/c1-9-31-37(43(65)47-27(15-51)16-52)21(3)35(41(63)45-11-29(59)19-55)23(5)39(31)49(25(7)57)13-33(61)34(62)14-50(26(8)58)40-24(6)36(42(64)46-12-30(60)20-56)22(4)38(32(40)10-2)44(66)48-28(17-53)18-54/h27-30,33-34,51-56,59-62H,9-20H2,1-8H3,(H,45,63)(H,46,64)(H,47,65)(H,48,66)
• InChIKey: KRUYHXXYASATRA-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 359.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.05
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide?

The IUPAC name of 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide (CID 143854273) is 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide?

The canonical SMILES for 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide is CCc1c(C(=O)NC(CO)CO)c(C)c(C(=O)NCC(O)CO)c(C)c1N(CC(O)C(O)CN(C(C)=O)c1c(C)c(C(=O)NCC(O)CO)c(C)c(C(=O)NC(CO)CO)c1CC)C(C)=O.

What is the InChIKey of 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide?

The InChIKey is KRUYHXXYASATRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N6O16/c1-9-31-37(43(65)47-27(15-51)16-52)21(3)35(41(63)45-11-29(59)19-55)23(5)39(31)49(25(7)57)13-33(61)34(62)14-50(26(8)58)40-24(6)36(42(64)46-12-30(60)20-56)22(4)38(32(40)10-2)44(66)48-28(17-53)18-54/h27-30,33-34,51-56,59-62H,9-20H2,1-8H3,(H,45,63)(H,46,64)(H,47,65)(H,48,66).

What are the key properties of 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide?

5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide has a molecular weight of 937.05 g/mol, XLogP of -3.50, 25 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[acetyl-[4-[N-acetyl-3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-(2,3-dihydroxypropylcarbamoyl)-2-ethyl-4,6-dimethylanilino]-2,3-dihydroxybutyl]amino]-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2,3-dihydroxypropyl)-4-ethyl-2,6-dimethylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 143854273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).