2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

C22H29N3O5S2 — CID 87976513

IUPAC2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)CCN)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C22H29N3O5S2/c1-2-16-3-5-17(6-4-16)18-7-8-19(31-18)22(15-20(26)24-28)10-12-25(21(27)9-11-23)13-14-32(22,29)30/h3-8,28H,2,9-15,23H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyXARVZNHPNWPSPK-QFIPXVFZSA-N
MW479.62 g/mol
LogP2.06
Rot. Bonds7

About 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide

2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (PubChem CID 87976513) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.

Molecular Properties

Compound Name2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
PubChem CID87976513
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide
SMILESCCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)CCN)CCS3(=O)=O)s2)cc1
InChIInChI=1S/C22H29N3O5S2/c1-2-16-3-5-17(6-4-16)18-7-8-19(31-18)22(15-20(26)24-28)10-12-25(21(27)9-11-23)13-14-32(22,29)30/h3-8,28H,2,9-15,23H2,1H3,(H,24,26)/t22-/m0/s1
InChIKeyXARVZNHPNWPSPK-QFIPXVFZSA-N
XLogP2.06
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The IUPAC name of 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide (CID 87976513) is 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide.
What is the SMILES notation for 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The canonical SMILES for 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is CCc1ccc(-c2ccc([C@@]3(CC(=O)NO)CCN(C(=O)CCN)CCS3(=O)=O)s2)cc1.
What is the InChIKey of 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
The InChIKey is XARVZNHPNWPSPK-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-2-16-3-5-17(6-4-16)18-7-8-19(31-18)22(15-20(26)24-28)10-12-25(21(27)9-11-23)13-14-32(22,29)30/h3-8,28H,2,9-15,23H2,1H3,(H,24,26)/t22-/m0/s1.
What are the key properties of 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide?
2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide has a molecular weight of 479.62 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-4-(3-aminopropanoyl)-7-[5-(4-ethylphenyl)thiophen-2-yl]-1,1-dioxo-1,4-thiazepan-7-yl]-N-hydroxyacetamide is sourced from PubChem (CID 87976513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).