(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide

C23H25Cl3N4O2 — CID 46897056

IUPAC(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESNC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C23H25Cl3N4O2/c24-17-4-1-15(2-5-17)3-6-22(31)28-13-20-7-8-30(23(32)21(12-27)29-20)14-16-9-18(25)11-19(26)10-16/h1-6,9-11,20-21,29H,7-8,12-14,27H2,(H,28,31)/b6-3+/t20-,21-/m0/s1
InChIKeyZTYQAEHHZPRNRH-TWTZQDPRSA-N
MW495.84 g/mol
LogP3.49
Rot. Bonds7

About (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 46897056) has the molecular formula C23H25Cl3N4O2 and a molecular weight of 495.84 g/mol. Its IUPAC name is (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID46897056
Molecular FormulaC23H25Cl3N4O2
Molecular Weight495.84 g/mol
Exact Mass494.10
IUPAC Name(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESNC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C23H25Cl3N4O2/c24-17-4-1-15(2-5-17)3-6-22(31)28-13-20-7-8-30(23(32)21(12-27)29-20)14-16-9-18(25)11-19(26)10-16/h1-6,9-11,20-21,29H,7-8,12-14,27H2,(H,28,31)/b6-3+/t20-,21-/m0/s1
InChIKeyZTYQAEHHZPRNRH-TWTZQDPRSA-N
XLogP3.49
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.84
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide (CID 46897056) is (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide is NC[C@@H]1N[C@H](CNC(=O)/C=C/c2ccc(Cl)cc2)CCN(Cc2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is ZTYQAEHHZPRNRH-TWTZQDPRSA-N. The full InChI is InChI=1S/C23H25Cl3N4O2/c24-17-4-1-15(2-5-17)3-6-22(31)28-13-20-7-8-30(23(32)21(12-27)29-20)14-16-9-18(25)11-19(26)10-16/h1-6,9-11,20-21,29H,7-8,12-14,27H2,(H,28,31)/b6-3+/t20-,21-/m0/s1.
What are the key properties of (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 495.84 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(3S,5S)-3-(aminomethyl)-1-[(3,5-dichlorophenyl)methyl]-2-oxo-1,4-diazepan-5-yl]methyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 46897056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).