3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid

C49H61Cl2N7O7 — CID 146584344

IUPAC3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid
SMILESCC=CCC(CC(=O)O)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C2COC(C)(C)N2C(=O)C(C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C1
InChIInChI=1S/C49H61Cl2N7O7/c1-8-9-11-35(24-44(59)60)47(63)57-23-10-22-49(31-57,26-33-12-17-37(50)18-13-33)54-45(61)41-30-64-48(3,4)58(41)46(62)32(2)52-27-36-14-19-38(51)25-42(36)65-39-20-15-34(16-21-39)40-28-53-43(56(40)7)29-55(5)6/h8-9,12-21,25,28,32,35,41,52H,10-11,22-24,26-27,29-31H2,1-7H3,(H,54,61)(H,59,60)
InChIKeyOLSDWEGPKVOKOX-UHFFFAOYSA-N
MW930.97 g/mol
LogP7.47
Rot. Bonds18

About 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid

3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid (PubChem CID 146584344) has the molecular formula C49H61Cl2N7O7 and a molecular weight of 930.97 g/mol. Its IUPAC name is 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid.

Molecular Properties

Compound Name3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid
PubChem CID146584344
Molecular FormulaC49H61Cl2N7O7
Molecular Weight930.97 g/mol
Exact Mass929.40
IUPAC Name3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid
SMILESCC=CCC(CC(=O)O)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C2COC(C)(C)N2C(=O)C(C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C1
InChIInChI=1S/C49H61Cl2N7O7/c1-8-9-11-35(24-44(59)60)47(63)57-23-10-22-49(31-57,26-33-12-17-37(50)18-13-33)54-45(61)41-30-64-48(3,4)58(41)46(62)32(2)52-27-36-14-19-38(51)25-42(36)65-39-20-15-34(16-21-39)40-28-53-43(56(40)7)29-55(5)6/h8-9,12-21,25,28,32,35,41,52H,10-11,22-24,26-27,29-31H2,1-7H3,(H,54,61)(H,59,60)
InChIKeyOLSDWEGPKVOKOX-UHFFFAOYSA-N
XLogP7.47
TPSA158.57 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.97
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid?
The IUPAC name of 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid (CID 146584344) is 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid.
What is the SMILES notation for 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid?
The canonical SMILES for 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid is CC=CCC(CC(=O)O)C(=O)N1CCCC(Cc2ccc(Cl)cc2)(NC(=O)C2COC(C)(C)N2C(=O)C(C)NCc2ccc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)cc2)C1.
What is the InChIKey of 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid?
The InChIKey is OLSDWEGPKVOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H61Cl2N7O7/c1-8-9-11-35(24-44(59)60)47(63)57-23-10-22-49(31-57,26-33-12-17-37(50)18-13-33)54-45(61)41-30-64-48(3,4)58(41)46(62)32(2)52-27-36-14-19-38(51)25-42(36)65-39-20-15-34(16-21-39)40-28-53-43(56(40)7)29-55(5)6/h8-9,12-21,25,28,32,35,41,52H,10-11,22-24,26-27,29-31H2,1-7H3,(H,54,61)(H,59,60).
What are the key properties of 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid?
3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid has a molecular weight of 930.97 g/mol, XLogP of 7.47, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-[2-[[4-chloro-2-[4-[2-[(dimethylamino)methyl]-3-methylimidazol-4-yl]phenoxy]phenyl]methylamino]propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carbonyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carbonyl]hept-5-enoic acid is sourced from PubChem (CID 146584344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).