N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide

C29H33N3O2S — CID 16746508

IUPACN-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C29H33N3O2S/c1-23(33)30-26-12-14-27(15-13-26)35-22-28(25-10-6-3-7-11-25)32-21-20-31(19-17-29(32)34)18-16-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3,(H,30,33)/t28-/m1/s1
InChIKeyFIVHDUAHXNAJPQ-MUUNZHRXSA-N
MW487.67 g/mol
LogP5.26
Rot. Bonds9

About N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide

N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide (PubChem CID 16746508) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide
PubChem CID16746508
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC NameN-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1
InChIInChI=1S/C29H33N3O2S/c1-23(33)30-26-12-14-27(15-13-26)35-22-28(25-10-6-3-7-11-25)32-21-20-31(19-17-29(32)34)18-16-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3,(H,30,33)/t28-/m1/s1
InChIKeyFIVHDUAHXNAJPQ-MUUNZHRXSA-N
XLogP5.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide (CID 16746508) is N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SC[C@H](c2ccccc2)N2CCN(CCc3ccccc3)CCC2=O)cc1.
What is the InChIKey of N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide?
The InChIKey is FIVHDUAHXNAJPQ-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-23(33)30-26-12-14-27(15-13-26)35-22-28(25-10-6-3-7-11-25)32-21-20-31(19-17-29(32)34)18-16-24-8-4-2-5-9-24/h2-15,28H,16-22H2,1H3,(H,30,33)/t28-/m1/s1.
What are the key properties of N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide?
N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide has a molecular weight of 487.67 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 16746508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).