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

C51H65N7O14 — CID 139590682

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

4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid (PubChem CID 139590682) has the molecular formula C51H65N7O14 and a molecular weight of 1000.12 g/mol. Its IUPAC name is 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
• PubChem CID: 139590682
• Molecular Formula: C51H65N7O14
• Molecular Weight: 1000.12 g/mol
• Exact Mass: 999.46
• IUPAC Name: 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
• SMILES: CCCC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CCC(O)C(C2=O)N(Cc2ccccc2)C(=O)N(C)C(CCc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C51H65N7O14/c1-6-10-40(62)52-37(26-41(63)64)47(67)56-43-29(4)72-50(70)42(28(2)3)55-48(68)38(23-17-30-13-18-33(59)19-14-30)57(5)51(71)58(27-32-11-8-7-9-12-32)44-39(61)24-22-35(45(44)65)53-46(66)36(54-49(43)69)25-31-15-20-34(60)21-16-31/h7-9,11-16,18-21,28-29,35-39,42-44,59-61H,6,10,17,22-27H2,1-5H3,(H,52,62)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,63,64)
• InChIKey: RMHQXWCPSCVYFW-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 310.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.12
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid (CID 139590682) is 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid is CCCC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(Cc2ccc(O)cc2)C(=O)NC2CCC(O)C(C2=O)N(Cc2ccccc2)C(=O)N(C)C(CCc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C.

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

The InChIKey is RMHQXWCPSCVYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65N7O14/c1-6-10-40(62)52-37(26-41(63)64)47(67)56-43-29(4)72-50(70)42(28(2)3)55-48(68)38(23-17-30-13-18-33(59)19-14-30)57(5)51(71)58(27-32-11-8-7-9-12-32)44-39(61)24-22-35(45(44)65)53-46(66)36(54-49(43)69)25-31-15-20-34(60)21-16-31/h7-9,11-16,18-21,28-29,35-39,42-44,59-61H,6,10,17,22-27H2,1-5H3,(H,52,62)(H,53,66)(H,54,69)(H,55,68)(H,56,67)(H,63,64).

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

4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid has a molecular weight of 1000.12 g/mol, XLogP of 1.59, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 139590682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).