3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

C54H83Cl3N8O4 — CID 173104325

IUPAC3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CCN2CCCCC2)C1=O.CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O
InChIInChI=1S/C28H43ClN4O2.C26H40Cl2N4O2/c1-3-22(4-2)21-33-19-14-25(20-30-27(34)13-10-23-8-11-24(29)12-9-23)31-26(28(33)35)15-18-32-16-6-5-7-17-32;1-3-19(4-2)18-32-15-10-21(17-29-25(33)20-8-9-22(27)23(28)16-20)30-24(26(32)34)11-14-31-12-6-5-7-13-31/h8-13,22,25-26,31H,3-7,14-21H2,1-2H3,(H,30,34);8-9,16,19,21,24,30H,3-7,10-15,17-18H2,1-2H3,(H,29,33)/t25-,26-;21-,24-/m00/s1
InChIKeyISCGRKYEUNBUME-DEJKSVMQSA-N
MW1014.67 g/mol
LogP8.94
Rot. Bonds21

About 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide

3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 173104325) has the molecular formula C54H83Cl3N8O4 and a molecular weight of 1014.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID173104325
Molecular FormulaC54H83Cl3N8O4
Molecular Weight1014.67 g/mol
Exact Mass1012.56
IUPAC Name3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CCN2CCCCC2)C1=O.CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O
InChIInChI=1S/C28H43ClN4O2.C26H40Cl2N4O2/c1-3-22(4-2)21-33-19-14-25(20-30-27(34)13-10-23-8-11-24(29)12-9-23)31-26(28(33)35)15-18-32-16-6-5-7-17-32;1-3-19(4-2)18-32-15-10-21(17-29-25(33)20-8-9-22(27)23(28)16-20)30-24(26(32)34)11-14-31-12-6-5-7-13-31/h8-13,22,25-26,31H,3-7,14-21H2,1-2H3,(H,30,34);8-9,16,19,21,24,30H,3-7,10-15,17-18H2,1-2H3,(H,29,33)/t25-,26-;21-,24-/m00/s1
InChIKeyISCGRKYEUNBUME-DEJKSVMQSA-N
XLogP8.94
TPSA129.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.67
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide (CID 173104325) is 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is CCC(CC)CN1CC[C@@H](CNC(=O)C=Cc2ccc(Cl)cc2)N[C@@H](CCN2CCCCC2)C1=O.CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@@H](CCN2CCCCC2)C1=O.
What is the InChIKey of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is ISCGRKYEUNBUME-DEJKSVMQSA-N. The full InChI is InChI=1S/C28H43ClN4O2.C26H40Cl2N4O2/c1-3-22(4-2)21-33-19-14-25(20-30-27(34)13-10-23-8-11-24(29)12-9-23)31-26(28(33)35)15-18-32-16-6-5-7-17-32;1-3-19(4-2)18-32-15-10-21(17-29-25(33)20-8-9-22(27)23(28)16-20)30-24(26(32)34)11-14-31-12-6-5-7-13-31/h8-13,22,25-26,31H,3-7,14-21H2,1-2H3,(H,30,34);8-9,16,19,21,24,30H,3-7,10-15,17-18H2,1-2H3,(H,29,33)/t25-,26-;21-,24-/m00/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide?
3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 1014.67 g/mol, XLogP of 8.94, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]prop-2-enamide;3,4-dichloro-N-[[(3S,5S)-1-(2-ethylbutyl)-2-oxo-3-(2-piperidin-1-ylethyl)-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 173104325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).