4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid

C48H67N7O14 — CID 171990423

About 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid

4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid (PubChem CID 171990423) has the molecular formula C48H67N7O14 and a molecular weight of 966.10 g/mol. Its IUPAC name is 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid
• PubChem CID: 171990423
• Molecular Formula: C48H67N7O14
• Molecular Weight: 966.10 g/mol
• Exact Mass: 965.47
• IUPAC Name: 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid
• SMILES: CCCC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(OC)c(O)c2)C(=O)NC(C(C)C)C(=O)OC1C
• InChI: InChI=1S/C48H67N7O14/c1-9-13-37(57)49-32(24-39(59)60)43(62)53-41-27(6)69-48(67)40(26(4)5)52-44(63)33(22-29-16-18-36(68-8)35(56)23-29)54(7)47(66)34(21-28-14-11-10-12-15-28)55-38(58)19-17-30(46(55)65)50-42(61)31(20-25(2)3)51-45(41)64/h10-12,14-16,18,23,25-27,30-34,38,40-41,56,58H,9,13,17,19-22,24H2,1-8H3,(H,49,57)(H,50,61)(H,51,64)(H,52,63)(H,53,62)(H,59,60)
• InChIKey: SDGIYTDKMQNSBN-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 299.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.10
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid (CID 171990423) is 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid is CCCC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(OC)c(O)c2)C(=O)NC(C(C)C)C(=O)OC1C.

What is the InChIKey of 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid?

The InChIKey is SDGIYTDKMQNSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H67N7O14/c1-9-13-37(57)49-32(24-39(59)60)43(62)53-41-27(6)69-48(67)40(26(4)5)52-44(63)33(22-29-16-18-36(68-8)35(56)23-29)54(7)47(66)34(21-28-14-11-10-12-15-28)55-38(58)19-17-30(46(55)65)50-42(61)31(20-25(2)3)51-45(41)64/h10-12,14-16,18,23,25-27,30-34,38,40-41,56,58H,9,13,17,19-22,24H2,1-8H3,(H,49,57)(H,50,61)(H,51,64)(H,52,63)(H,53,62)(H,59,60).

What are the key properties of 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid?

4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid has a molecular weight of 966.10 g/mol, XLogP of 0.67, 15 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-benzyl-21-hydroxy-5-[(3-hydroxy-4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]-3-(butanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 171990423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).