N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide

C22H34ClIN4O2 — CID 89410690

IUPACN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(CI)c(Cl)c2)N[C@@H](CCN)C1=O
InChIInChI=1S/C22H34ClIN4O2/c1-3-15(4-2)14-28-10-8-18(27-20(7-9-25)22(28)30)13-26-21(29)16-5-6-17(12-24)19(23)11-16/h5-6,11,15,18,20,27H,3-4,7-10,12-14,25H2,1-2H3,(H,26,29)/t18-,20-/m0/s1
InChIKeyCZPCZYQTHCECNV-ICSRJNTNSA-N
MW548.90 g/mol
LogP3.35
Rot. Bonds10

About N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide (PubChem CID 89410690) has the molecular formula C22H34ClIN4O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide
PubChem CID89410690
Molecular FormulaC22H34ClIN4O2
Molecular Weight548.90 g/mol
Exact Mass548.14
IUPAC NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(CI)c(Cl)c2)N[C@@H](CCN)C1=O
InChIInChI=1S/C22H34ClIN4O2/c1-3-15(4-2)14-28-10-8-18(27-20(7-9-25)22(28)30)13-26-21(29)16-5-6-17(12-24)19(23)11-16/h5-6,11,15,18,20,27H,3-4,7-10,12-14,25H2,1-2H3,(H,26,29)/t18-,20-/m0/s1
InChIKeyCZPCZYQTHCECNV-ICSRJNTNSA-N
XLogP3.35
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.90
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide?
The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide (CID 89410690) is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide.
What is the SMILES notation for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide?
The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide is CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(CI)c(Cl)c2)N[C@@H](CCN)C1=O.
What is the InChIKey of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide?
The InChIKey is CZPCZYQTHCECNV-ICSRJNTNSA-N. The full InChI is InChI=1S/C22H34ClIN4O2/c1-3-15(4-2)14-28-10-8-18(27-20(7-9-25)22(28)30)13-26-21(29)16-5-6-17(12-24)19(23)11-16/h5-6,11,15,18,20,27H,3-4,7-10,12-14,25H2,1-2H3,(H,26,29)/t18-,20-/m0/s1.
What are the key properties of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide?
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide has a molecular weight of 548.90 g/mol, XLogP of 3.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-(iodomethyl)benzamide is sourced from PubChem (CID 89410690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).