4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid

C50H46N4O10 — CID 161201767

IUPAC4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid
SMILESC/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)Cc2ccc(C(=O)Cc3ccc(C(=O)Cc4ccc(C(=O)O)cc4)c(O)c3OCC(C)C)cc2)cc1
InChIInChI=1S/C50H46N4O10/c1-29(2)28-64-47-38(18-21-40(46(47)59)43(56)23-32-10-14-37(15-11-32)50(62)63)25-42(55)35-12-8-33(9-13-35)24-44(57)41(26-45(52)58)54-49(61)36-16-19-39(20-17-36)53-48(60)30(3)22-31-4-6-34(27-51)7-5-31/h4-22,29,41,59H,23-26,28H2,1-3H3,(H2,52,58)(H,53,60)(H,54,61)(H,62,63)/b30-22+/t41-/m0/s1
InChIKeyUVBNBXMVNMJIBS-UHNSKPRCSA-N
MW862.94 g/mol
LogP6.68
Rot. Bonds20

About 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid

4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid (PubChem CID 161201767) has the molecular formula C50H46N4O10 and a molecular weight of 862.94 g/mol. Its IUPAC name is 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid
PubChem CID161201767
Molecular FormulaC50H46N4O10
Molecular Weight862.94 g/mol
Exact Mass862.32
IUPAC Name4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid
SMILESC/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)Cc2ccc(C(=O)Cc3ccc(C(=O)Cc4ccc(C(=O)O)cc4)c(O)c3OCC(C)C)cc2)cc1
InChIInChI=1S/C50H46N4O10/c1-29(2)28-64-47-38(18-21-40(46(47)59)43(56)23-32-10-14-37(15-11-32)50(62)63)25-42(55)35-12-8-33(9-13-35)24-44(57)41(26-45(52)58)54-49(61)36-16-19-39(20-17-36)53-48(60)30(3)22-31-4-6-34(27-51)7-5-31/h4-22,29,41,59H,23-26,28H2,1-3H3,(H2,52,58)(H,53,60)(H,54,61)(H,62,63)/b30-22+/t41-/m0/s1
InChIKeyUVBNBXMVNMJIBS-UHNSKPRCSA-N
XLogP6.68
TPSA243.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.94
LogP ≤ 56.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid (CID 161201767) is 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid is C/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)Cc2ccc(C(=O)Cc3ccc(C(=O)Cc4ccc(C(=O)O)cc4)c(O)c3OCC(C)C)cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid?
The InChIKey is UVBNBXMVNMJIBS-UHNSKPRCSA-N. The full InChI is InChI=1S/C50H46N4O10/c1-29(2)28-64-47-38(18-21-40(46(47)59)43(56)23-32-10-14-37(15-11-32)50(62)63)25-42(55)35-12-8-33(9-13-35)24-44(57)41(26-45(52)58)54-49(61)36-16-19-39(20-17-36)53-48(60)30(3)22-31-4-6-34(27-51)7-5-31/h4-22,29,41,59H,23-26,28H2,1-3H3,(H2,52,58)(H,53,60)(H,54,61)(H,62,63)/b30-22+/t41-/m0/s1.
What are the key properties of 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid?
4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid has a molecular weight of 862.94 g/mol, XLogP of 6.68, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[(E)-3-(4-cyanophenyl)-2-methylprop-2-enoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-(2-methylpropoxy)phenyl]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 161201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).