methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate

C26H31Cl2N3O6 — CID 67074481

IUPACmethyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C26H31Cl2N3O6/c1-37-25(36)20(15-24(35)30-11-9-26(7-8-26)21(32)16-30)31-13-12-29(10-6-23(31)34)22(33)5-3-17-2-4-18(27)19(28)14-17/h2-5,14,20-21,32H,6-13,15-16H2,1H3/b5-3+/t20-,21-/m1/s1
InChIKeyIDGOZKWWLYCBHR-FEVQIYFRSA-N
MW552.46 g/mol
LogP2.37
Rot. Bonds6

About methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate

methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate (PubChem CID 67074481) has the molecular formula C26H31Cl2N3O6 and a molecular weight of 552.46 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate
PubChem CID67074481
Molecular FormulaC26H31Cl2N3O6
Molecular Weight552.46 g/mol
Exact Mass551.16
IUPAC Namemethyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O
InChIInChI=1S/C26H31Cl2N3O6/c1-37-25(36)20(15-24(35)30-11-9-26(7-8-26)21(32)16-30)31-13-12-29(10-6-23(31)34)22(33)5-3-17-2-4-18(27)19(28)14-17/h2-5,14,20-21,32H,6-13,15-16H2,1H3/b5-3+/t20-,21-/m1/s1
InChIKeyIDGOZKWWLYCBHR-FEVQIYFRSA-N
XLogP2.37
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate?
The IUPAC name of methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate (CID 67074481) is methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate is COC(=O)[C@@H](CC(=O)N1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)CCC1=O.
What is the InChIKey of methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate?
The InChIKey is IDGOZKWWLYCBHR-FEVQIYFRSA-N. The full InChI is InChI=1S/C26H31Cl2N3O6/c1-37-25(36)20(15-24(35)30-11-9-26(7-8-26)21(32)16-30)31-13-12-29(10-6-23(31)34)22(33)5-3-17-2-4-18(27)19(28)14-17/h2-5,14,20-21,32H,6-13,15-16H2,1H3/b5-3+/t20-,21-/m1/s1.
What are the key properties of methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate?
methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate has a molecular weight of 552.46 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-7-oxo-1,4-diazepan-1-yl]-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutanoate is sourced from PubChem (CID 67074481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).