N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide

C54H79N9O17 — CID 74021776

About N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide

N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide (PubChem CID 74021776) has the molecular formula C54H79N9O17 and a molecular weight of 1126.27 g/mol. Its IUPAC name is N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
• PubChem CID: 74021776
• Molecular Formula: C54H79N9O17
• Molecular Weight: 1126.27 g/mol
• Exact Mass: 1125.56
• IUPAC Name: N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(=O)C(CCC2O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCc2ccc(O)cc2)NC(=O)C(O)CO)C(C)OC1=O
• InChI: InChI=1S/C54H79N9O17/c1-9-28(4)43-54(78)80-30(6)44(61-47(71)36(20-22-41(55)68)56-46(70)35(57-50(74)40(67)26-64)19-14-31-10-15-33(66)16-11-31)51(75)59-38(24-27(2)3)48(72)58-37-21-23-42(69)63(52(37)76)45(29(5)65)53(77)62(7)39(49(73)60-43)25-32-12-17-34(79-8)18-13-32/h10-13,15-18,27-30,35-40,42-45,64-67,69H,9,14,19-26H2,1-8H3,(H2,55,68)(H,56,70)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,61,71)
• InChIKey: WABVJCPIKZSXJF-UHFFFAOYSA-N
• XLogP: -2.34
• TPSA: 394.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.27
LogP ≤ 5	-2.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide?

The IUPAC name of N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide (CID 74021776) is N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide.

What is the SMILES notation for N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide?

The canonical SMILES for N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide is CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C(C(C)O)N2C(=O)C(CCC2O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCc2ccc(O)cc2)NC(=O)C(O)CO)C(C)OC1=O.

What is the InChIKey of N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide?

The InChIKey is WABVJCPIKZSXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79N9O17/c1-9-28(4)43-54(78)80-30(6)44(61-47(71)36(20-22-41(55)68)56-46(70)35(57-50(74)40(67)26-64)19-14-31-10-15-33(66)16-11-31)51(75)59-38(24-27(2)3)48(72)58-37-21-23-42(69)63(52(37)76)45(29(5)65)53(77)62(7)39(49(73)60-43)25-32-12-17-34(79-8)18-13-32/h10-13,15-18,27-30,35-40,42-45,64-67,69H,9,14,19-26H2,1-8H3,(H2,55,68)(H,56,70)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,61,71).

What are the key properties of N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide?

N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide has a molecular weight of 1126.27 g/mol, XLogP of -2.34, 21 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-butan-2-yl-21-hydroxy-2-(1-hydroxyethyl)-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[2-(2,3-dihydroxypropanoylamino)-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide is sourced from PubChem (CID 74021776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).