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

C21H32ClIN4O2 — CID 70969003

IUPACN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(I)c(Cl)c2)N[C@@H](CCN)C1=O
InChIInChI=1S/C21H32ClIN4O2/c1-3-14(4-2)13-27-10-8-16(26-19(7-9-24)21(27)29)12-25-20(28)15-5-6-18(23)17(22)11-15/h5-6,11,14,16,19,26H,3-4,7-10,12-13,24H2,1-2H3,(H,25,28)/t16-,19-/m0/s1
InChIKeySUCFBNPSHBXXST-LPHOPBHVSA-N
MW534.87 g/mol
LogP3.02
Rot. Bonds9

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

N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide (PubChem CID 70969003) has the molecular formula C21H32ClIN4O2 and a molecular weight of 534.87 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-iodobenzamide.

Molecular Properties

Compound NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide
PubChem CID70969003
Molecular FormulaC21H32ClIN4O2
Molecular Weight534.87 g/mol
Exact Mass534.13
IUPAC NameN-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide
SMILESCCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(I)c(Cl)c2)N[C@@H](CCN)C1=O
InChIInChI=1S/C21H32ClIN4O2/c1-3-14(4-2)13-27-10-8-16(26-19(7-9-24)21(27)29)12-25-20(28)15-5-6-18(23)17(22)11-15/h5-6,11,14,16,19,26H,3-4,7-10,12-13,24H2,1-2H3,(H,25,28)/t16-,19-/m0/s1
InChIKeySUCFBNPSHBXXST-LPHOPBHVSA-N
XLogP3.02
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.87
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-iodobenzamide?
The IUPAC name of N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide (CID 70969003) is N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide.
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-iodobenzamide?
The canonical SMILES for N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide is CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(I)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-iodobenzamide?
The InChIKey is SUCFBNPSHBXXST-LPHOPBHVSA-N. The full InChI is InChI=1S/C21H32ClIN4O2/c1-3-14(4-2)13-27-10-8-16(26-19(7-9-24)21(27)29)12-25-20(28)15-5-6-18(23)17(22)11-15/h5-6,11,14,16,19,26H,3-4,7-10,12-13,24H2,1-2H3,(H,25,28)/t16-,19-/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-iodobenzamide?
N-[[(3S,5S)-3-(2-aminoethyl)-1-(2-ethylbutyl)-2-oxo-1,4-diazepan-5-yl]methyl]-3-chloro-4-iodobenzamide has a molecular weight of 534.87 g/mol, XLogP of 3.02, 9 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-iodobenzamide is sourced from PubChem (CID 70969003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).