2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide

C47H64N8O12 — CID 78157538

About 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide

2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide (PubChem CID 78157538) has the molecular formula C47H64N8O12 and a molecular weight of 933.07 g/mol. Its IUPAC name is 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide
• PubChem CID: 78157538
• Molecular Formula: C47H64N8O12
• Molecular Weight: 933.07 g/mol
• Exact Mass: 932.46
• IUPAC Name: 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide
• SMILES: CC=C1NC(=O)C(NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC1=O
• InChI: InChI=1S/C47H64N8O12/c1-10-32-41(60)50-33-20-21-36(58)55(45(33)64)35(23-29-14-12-11-13-15-29)46(65)54(9)34(22-30-16-18-31(57)19-17-30)42(61)52-38(25(4)5)47(66)67-27(7)39(44(63)49-32)53-43(62)37(24(2)3)51-40(59)26(6)48-28(8)56/h10-19,24-27,33-39,57-58H,20-23H2,1-9H3,(H,48,56)(H,49,63)(H,50,60)(H,51,59)(H,52,61)(H,53,62)
• InChIKey: YTNMIYTUTITMBX-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 281.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.07
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide?

The IUPAC name of 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide (CID 78157538) is 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide.

What is the SMILES notation for 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide?

The canonical SMILES for 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide is CC=C1NC(=O)C(NC(=O)C(NC(=O)C(C)NC(C)=O)C(C)C)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC1=O.

What is the InChIKey of 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide?

The InChIKey is YTNMIYTUTITMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N8O12/c1-10-32-41(60)50-33-20-21-36(58)55(45(33)64)35(23-29-14-12-11-13-15-29)46(65)54(9)34(22-30-16-18-31(57)19-17-30)42(61)52-38(25(4)5)47(66)67-27(7)39(44(63)49-32)53-43(62)37(24(2)3)51-40(59)26(6)48-28(8)56/h10-19,24-27,33-39,57-58H,20-23H2,1-9H3,(H,48,56)(H,49,63)(H,50,60)(H,51,59)(H,52,61)(H,53,62).

What are the key properties of 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide?

2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide has a molecular weight of 933.07 g/mol, XLogP of 0.05, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-acetamidopropanoylamino)-N-[2-benzyl-15-ethylidene-21-hydroxy-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]-3-methylbutanamide is sourced from PubChem (CID 78157538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).