[4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate

C55H79N9O15 — CID 163124158

About [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate

[4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate (PubChem CID 163124158) has the molecular formula C55H79N9O15 and a molecular weight of 1106.28 g/mol. Its IUPAC name is [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate.

Molecular Properties

• Compound Name: [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate
• PubChem CID: 163124158
• Molecular Formula: C55H79N9O15
• Molecular Weight: 1106.28 g/mol
• Exact Mass: 1105.57
• IUPAC Name: [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate
• SMILES: CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)NC(CCC)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)OC(=O)C(C)NC(=O)CCC
• InChI: InChI=1S/C55H79N9O15/c1-10-16-37-48(70)59-38-25-26-43(68)64(53(38)75)40(28-34-19-14-13-15-20-34)50(72)60-39(27-35-21-23-36(65)24-22-35)49(71)61-44(29(4)5)55(77)79-33(9)45(51(73)58-37)63-52(74)46(62-47(69)30(6)56-41(66)17-11-2)32(8)78-54(76)31(7)57-42(67)18-12-3/h13-15,19-24,29-33,37-40,43-46,65,68H,10-12,16-18,25-28H2,1-9H3,(H,56,66)(H,57,67)(H,58,73)(H,59,70)(H,60,72)(H,61,71)(H,62,69)(H,63,74)
• InChIKey: CPWOPRXETFVQMH-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 346.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.28
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate?

The IUPAC name of [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate (CID 163124158) is [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate.

What is the SMILES notation for [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate?

The canonical SMILES for [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate is CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)NC(CCC)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)OC(=O)C(C)NC(=O)CCC.

What is the InChIKey of [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate?

The InChIKey is CPWOPRXETFVQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79N9O15/c1-10-16-37-48(70)59-38-25-26-43(68)64(53(38)75)40(28-34-19-14-13-15-20-34)50(72)60-39(27-35-21-23-36(65)24-22-35)49(71)61-44(29(4)5)55(77)79-33(9)45(51(73)58-37)63-52(74)46(62-47(69)30(6)56-41(66)17-11-2)32(8)78-54(76)31(7)57-42(67)18-12-3/h13-15,19-24,29-33,37-40,43-46,65,68H,10-12,16-18,25-28H2,1-9H3,(H,56,66)(H,57,67)(H,58,73)(H,59,70)(H,60,72)(H,61,71)(H,62,69)(H,63,74).

What are the key properties of [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate?

[4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate has a molecular weight of 1106.28 g/mol, XLogP of 0.34, 20 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-11-methyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-15-propyl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[2-(butanoylamino)propanoylamino]-4-oxobutan-2-yl] 2-(butanoylamino)propanoate is sourced from PubChem (CID 163124158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).