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

C56H76N8O16 — CID 56674244

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

N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide (PubChem CID 56674244) has the molecular formula C56H76N8O16 and a molecular weight of 1117.26 g/mol. Its IUPAC name is N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
• PubChem CID: 56674244
• Molecular Formula: C56H76N8O16
• Molecular Weight: 1117.26 g/mol
• Exact Mass: 1116.54
• IUPAC Name: N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide
• SMILES: CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)NC(CCO)C(=O)NC1C(=O)NC(CCO)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C56H76N8O16/c1-7-31(4)46(61-51(74)43(69)29-35-15-19-37(68)20-16-35)52(75)57-39(24-26-66)49(72)62-47-32(5)80-56(79)45(30(2)3)60-50(73)41(27-34-13-17-36(67)18-14-34)63(6)55(78)42(28-33-11-9-8-10-12-33)64-44(70)22-21-40(54(64)77)59-48(71)38(23-25-65)58-53(47)76/h8-20,30-32,38-47,65-70H,7,21-29H2,1-6H3,(H,57,75)(H,58,76)(H,59,71)(H,60,73)(H,61,74)(H,62,72)
• InChIKey: ZTYJFHZRHBZOQP-UHFFFAOYSA-N
• XLogP: -1.06
• TPSA: 362.90 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.26
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide (CID 56674244) is N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide.

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

The canonical SMILES for N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)NC(CCO)C(=O)NC1C(=O)NC(CCO)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C.

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

The InChIKey is ZTYJFHZRHBZOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N8O16/c1-7-31(4)46(61-51(74)43(69)29-35-15-19-37(68)20-16-35)52(75)57-39(24-26-66)49(72)62-47-32(5)80-56(79)45(30(2)3)60-50(73)41(27-34-13-17-36(67)18-14-34)63(6)55(78)42(28-33-11-9-8-10-12-33)64-44(70)22-21-40(54(64)77)59-48(71)38(23-25-65)58-53(47)76/h8-20,30-32,38-47,65-70H,7,21-29H2,1-6H3,(H,57,75)(H,58,76)(H,59,71)(H,60,73)(H,61,74)(H,62,72).

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

N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide has a molecular weight of 1117.26 g/mol, XLogP of -1.06, 19 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[2-benzyl-21-hydroxy-15-(2-hydroxyethyl)-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-hydroxy-1-oxobutan-2-yl]-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 56674244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).