3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide

C36H56N8O9 — CID 75576792

About 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide

3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide (PubChem CID 75576792) has the molecular formula C36H56N8O9 and a molecular weight of 744.89 g/mol. Its IUPAC name is 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
• PubChem CID: 75576792
• Molecular Formula: C36H56N8O9
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.42
• IUPAC Name: 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide
• SMILES: CCC(C)C1NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)/N=C\C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC1=O
• InChI: InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-
• InChIKey: HJKXQQVDTIEFDD-RPHGGDOWSA-N
• XLogP: -1.07
• TPSA: 270.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?

The IUPAC name of 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide (CID 75576792) is 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide.

What is the SMILES notation for 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?

The canonical SMILES for 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide is CCC(C)C1NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)/N=C\C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CO)NC1=O.

What is the InChIKey of 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?

The InChIKey is HJKXQQVDTIEFDD-RPHGGDOWSA-N. The full InChI is InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-.

What are the key properties of 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide?

3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide has a molecular weight of 744.89 g/mol, XLogP of -1.07, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-butan-2-yl-8-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-(2-methylpropyl)-3,6,9,12,18,21-hexaoxo-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicos-15-en-2-yl]propanamide is sourced from PubChem (CID 75576792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).