3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

C29H34Cl2N4O4 — CID 127054326

IUPAC3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2C(=O)CCC2=O)C1=O)c1ccccc1
InChIInChI=1S/C29H34Cl2N4O4/c1-2-19(20-6-4-3-5-7-20)18-34-14-12-22(17-32-28(38)21-8-9-23(30)24(31)16-21)33-25(29(34)39)13-15-35-26(36)10-11-27(35)37/h3-9,16,19,22,25,33H,2,10-15,17-18H2,1H3,(H,32,38)/t19-,22-,25-/m1/s1
InChIKeyRJCVBFWPPCHXIN-OPJGWUQDSA-N
MW573.52 g/mol
LogP4.02
Rot. Bonds10

About 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide

3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (PubChem CID 127054326) has the molecular formula C29H34Cl2N4O4 and a molecular weight of 573.52 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
PubChem CID127054326
Molecular FormulaC29H34Cl2N4O4
Molecular Weight573.52 g/mol
Exact Mass572.20
IUPAC Name3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide
SMILESCC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2C(=O)CCC2=O)C1=O)c1ccccc1
InChIInChI=1S/C29H34Cl2N4O4/c1-2-19(20-6-4-3-5-7-20)18-34-14-12-22(17-32-28(38)21-8-9-23(30)24(31)16-21)33-25(29(34)39)13-15-35-26(36)10-11-27(35)37/h3-9,16,19,22,25,33H,2,10-15,17-18H2,1H3,(H,32,38)/t19-,22-,25-/m1/s1
InChIKeyRJCVBFWPPCHXIN-OPJGWUQDSA-N
XLogP4.02
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide (CID 127054326) is 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is CC[C@H](CN1CC[C@H](CNC(=O)c2ccc(Cl)c(Cl)c2)N[C@H](CCN2C(=O)CCC2=O)C1=O)c1ccccc1.
What is the InChIKey of 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
The InChIKey is RJCVBFWPPCHXIN-OPJGWUQDSA-N. The full InChI is InChI=1S/C29H34Cl2N4O4/c1-2-19(20-6-4-3-5-7-20)18-34-14-12-22(17-32-28(38)21-8-9-23(30)24(31)16-21)33-25(29(34)39)13-15-35-26(36)10-11-27(35)37/h3-9,16,19,22,25,33H,2,10-15,17-18H2,1H3,(H,32,38)/t19-,22-,25-/m1/s1.
What are the key properties of 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide?
3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide has a molecular weight of 573.52 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(3R,5R)-3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-oxo-1-[(2S)-2-phenylbutyl]-1,4-diazepan-5-yl]methyl]benzamide is sourced from PubChem (CID 127054326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).