acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

C45H39N7O13 — CID 144683976

About acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid

acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (PubChem CID 144683976) has the molecular formula C45H39N7O13 and a molecular weight of 885.84 g/mol. Its IUPAC name is acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• PubChem CID: 144683976
• Molecular Formula: C45H39N7O13
• Molecular Weight: 885.84 g/mol
• Exact Mass: 885.26
• IUPAC Name: acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid
• SMILES: CC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc6oc(=O)[nH]c6c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O
• InChI: InChI=1S/C43H36N6O13.C2H3N/c1-21(18-22-4-17-32-31(19-22)49-43(59)62-32)38(53)46-26-11-5-23(6-12-26)39(54)44-20-33(50)45-25-9-7-24(8-10-25)40(55)47-29-15-13-27(34(51)36(29)60-2)41(56)48-30-16-14-28(42(57)58)35(52)37(30)61-3;1-2-3/h4-19,51-52H,20H2,1-3H3,(H,44,54)(H,45,50)(H,46,53)(H,47,55)(H,48,56)(H,49,59)(H,57,58);1H3/b21-18+
• InChIKey: ODDZFTBCSVEZCZ-GOSREXKOSA-N
• XLogP: 5.69
• TPSA: 311.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	885.84
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The IUPAC name of acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid (CID 144683976) is acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid.

What is the SMILES notation for acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The canonical SMILES for acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is CC#N.COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)CNC(=O)c4ccc(NC(=O)/C(C)=C/c5ccc6oc(=O)[nH]c6c5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O.

What is the InChIKey of acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

The InChIKey is ODDZFTBCSVEZCZ-GOSREXKOSA-N. The full InChI is InChI=1S/C43H36N6O13.C2H3N/c1-21(18-22-4-17-32-31(19-22)49-43(59)62-32)38(53)46-26-11-5-23(6-12-26)39(54)44-20-33(50)45-25-9-7-24(8-10-25)40(55)47-29-15-13-27(34(51)36(29)60-2)41(56)48-30-16-14-28(42(57)58)35(52)37(30)61-3;1-2-3/h4-19,51-52H,20H2,1-3H3,(H,44,54)(H,45,50)(H,46,53)(H,47,55)(H,48,56)(H,49,59)(H,57,58);1H3/b21-18+;.

What are the key properties of acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid?

acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid has a molecular weight of 885.84 g/mol, XLogP of 5.69, 14 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-hydroxy-4-[[2-hydroxy-3-methoxy-4-[[4-[[2-[[4-[[(E)-2-methyl-3-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetyl]amino]benzoyl]amino]benzoyl]amino]-3-methoxybenzoic acid is sourced from PubChem (CID 144683976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).