3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid

C44H57N7O12 — CID 152772144

About 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid

3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid (PubChem CID 152772144) has the molecular formula C44H57N7O12 and a molecular weight of 875.98 g/mol. Its IUPAC name is 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
• PubChem CID: 152772144
• Molecular Formula: C44H57N7O12
• Molecular Weight: 875.98 g/mol
• Exact Mass: 875.41
• IUPAC Name: 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid
• SMILES: C/C=C1\NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)/C(C)=C/C)C(C)C)C(C)OC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)O)NC1=O
• InChI: InChI=1S/C44H57N7O12/c1-8-24(5)37(55)50-35(23(3)4)42(60)48-32(21-28-15-17-29(52)18-16-28)41(59)51-36-26(7)63-44(62)33(22-27-13-11-10-12-14-27)49-40(58)31(19-20-34(53)54)47-39(57)30(9-2)46-38(56)25(6)45-43(36)61/h8-18,23,25-26,31-33,35-36,52H,19-22H2,1-7H3,(H,45,61)(H,46,56)(H,47,57)(H,48,60)(H,49,58)(H,50,55)(H,51,59)(H,53,54)/b24-8+,30-9-
• InChIKey: HTQZRXGEFURKNL-CMRUZZIRSA-N
• XLogP: 0.56
• TPSA: 287.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.98
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?

The IUPAC name of 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid (CID 152772144) is 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid.

What is the SMILES notation for 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?

The canonical SMILES for 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid is C/C=C1\NC(=O)C(C)NC(=O)C(NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(NC(=O)/C(C)=C/C)C(C)C)C(C)OC(=O)C(Cc2ccccc2)NC(=O)C(CCC(=O)O)NC1=O.

What is the InChIKey of 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?

The InChIKey is HTQZRXGEFURKNL-CMRUZZIRSA-N. The full InChI is InChI=1S/C44H57N7O12/c1-8-24(5)37(55)50-35(23(3)4)42(60)48-32(21-28-15-17-29(52)18-16-28)41(59)51-36-26(7)63-44(62)33(22-27-13-11-10-12-14-27)49-40(58)31(19-20-34(53)54)47-39(57)30(9-2)46-38(56)25(6)45-43(36)61/h8-18,23,25-26,31-33,35-36,52H,19-22H2,1-7H3,(H,45,61)(H,46,56)(H,47,57)(H,48,60)(H,49,58)(H,50,55)(H,51,59)(H,53,54)/b24-8+,30-9-.

What are the key properties of 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid?

3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid has a molecular weight of 875.98 g/mol, XLogP of 0.56, 14 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9Z)-3-benzyl-9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-[[(E)-2-methylbut-2-enoyl]amino]butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid is sourced from PubChem (CID 152772144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).