prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate

C53H51N5O10 — CID 152924264

IUPACprop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CC(=O)c2ccc(CC(=O)c3ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c4ccc(NC(=O)c5ccc(C6(C)N=N6)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1
InChIInChI=1S/C53H51N5O10/c1-6-26-66-49-42(45(60)28-33-10-14-38(15-11-33)52(65)67-27-7-2)25-20-39(48(49)68-32(3)4)30-44(59)35-12-8-34(9-13-35)29-46(61)43(31-47(54)62)56-51(64)37-18-23-41(24-19-37)55-50(63)36-16-21-40(22-17-36)53(5)57-58-53/h6-25,32,43H,1-2,26-31H2,3-5H3,(H2,54,62)(H,55,63)(H,56,64)/t43-/m0/s1
InChIKeyUJRROHFIRDTGHB-QLKFWGTOSA-N
MW918.02 g/mol
LogP7.91
Rot. Bonds24

About prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate

prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate (PubChem CID 152924264) has the molecular formula C53H51N5O10 and a molecular weight of 918.02 g/mol. Its IUPAC name is prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate
PubChem CID152924264
Molecular FormulaC53H51N5O10
Molecular Weight918.02 g/mol
Exact Mass917.36
IUPAC Nameprop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate
SMILESC=CCOC(=O)c1ccc(CC(=O)c2ccc(CC(=O)c3ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c4ccc(NC(=O)c5ccc(C6(C)N=N6)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1
InChIInChI=1S/C53H51N5O10/c1-6-26-66-49-42(45(60)28-33-10-14-38(15-11-33)52(65)67-27-7-2)25-20-39(48(49)68-32(3)4)30-44(59)35-12-8-34(9-13-35)29-46(61)43(31-47(54)62)56-51(64)37-18-23-41(24-19-37)55-50(63)36-16-21-40(22-17-36)53(5)57-58-53/h6-25,32,43H,1-2,26-31H2,3-5H3,(H2,54,62)(H,55,63)(H,56,64)/t43-/m0/s1
InChIKeyUJRROHFIRDTGHB-QLKFWGTOSA-N
XLogP7.91
TPSA221.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.02
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-4-oxo-2-[[4-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]benzoyl]amino]butanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 154931745
prop-2-enyl 4-[[4-[[4-[[(2S)-4-amino-2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-4-oxobutanoyl]amino]benzoyl]amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 142533823
4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[2-(4-cyanophenoxy)propanoylamino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-2-hydroxy-3-propan-2-yloxyphenyl]-2-oxoethyl]benzoic acid
CID 161304298
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
tert-butyl 4-[[4-[(4-aminophenyl)carbamoyl]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate;methane;2-methylpropan-2-ol
CID 176658219
tert-butyl 4-[[4-[(4-aminobenzoyl)amino]-3-propan-2-yloxy-2-prop-2-enoxybenzoyl]amino]benzoate
CID 176658165
(2R)-4-amino-4-oxo-2-[(4-prop-2-enoxybenzoyl)amino]butanoic acid
CID 107821251
(2S)-N-[4-[[4-[(4-carbamoylphenyl)carbamoyl]-3-hydroxy-2-propan-2-yloxyphenyl]carbamoyl]phenyl]-2-[[4-[(4-nitrobenzoyl)amino]benzoyl]amino]butanediamide
CID 146663072
2-[[4-[(4-cyanobenzoyl)amino]benzoyl]amino]-N-[4-[[3-hydroxy-2-propan-2-yloxy-4-(pyridin-4-ylcarbamoyl)phenyl]carbamoyl]phenyl]butanediamide
CID 146663125
4-[[4-[[4-[[4-amino-4-oxo-2-[[4-(2-phenoxypropanoylamino)benzoyl]amino]butanoyl]amino]benzoyl]amino]-2-hydroxy-3-propan-2-yloxybenzoyl]amino]benzoic acid
CID 146663112
prop-2-enyl 4-[[4-[(4-aminobenzoyl)amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
CID 90344663
prop-2-enyl 4-[[4-[[5-[[(2S)-3-cyano-2-[(4-nitrobenzoyl)amino]propanoyl]amino]pyridine-2-carbonyl]amino]-3-methoxy-2-prop-2-enoxybenzoyl]amino]-3-methoxy-2-prop-2-enoxybenzoate
CID 90344685

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate?
The IUPAC name of prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate (CID 152924264) is prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate.
What is the SMILES notation for prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate?
The canonical SMILES for prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate is C=CCOC(=O)c1ccc(CC(=O)c2ccc(CC(=O)c3ccc(CC(=O)[C@H](CC(N)=O)NC(=O)c4ccc(NC(=O)c5ccc(C6(C)N=N6)cc5)cc4)cc3)c(OC(C)C)c2OCC=C)cc1.
What is the InChIKey of prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate?
The InChIKey is UJRROHFIRDTGHB-QLKFWGTOSA-N. The full InChI is InChI=1S/C53H51N5O10/c1-6-26-66-49-42(45(60)28-33-10-14-38(15-11-33)52(65)67-27-7-2)25-20-39(48(49)68-32(3)4)30-44(59)35-12-8-34(9-13-35)29-46(61)43(31-47(54)62)56-51(64)37-18-23-41(24-19-37)55-50(63)36-16-21-40(22-17-36)53(5)57-58-53/h6-25,32,43H,1-2,26-31H2,3-5H3,(H2,54,62)(H,55,63)(H,56,64)/t43-/m0/s1.
What are the key properties of prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate?
prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate has a molecular weight of 918.02 g/mol, XLogP of 7.91, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[2-[4-[2-[4-[(3S)-5-amino-3-[[4-[[4-(3-methyldiazirin-3-yl)benzoyl]amino]benzoyl]amino]-2,5-dioxopentyl]phenyl]-2-oxoethyl]-3-propan-2-yloxy-2-prop-2-enoxyphenyl]-2-oxoethyl]benzoate is sourced from PubChem (CID 152924264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).