(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H31N3O5 — CID 52952071

IUPAC(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(COc1ccc2c(c1)CN(C(=O)CCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIInChI=1S/C29H31N3O5/c33-27(31-36)20-37-25-13-12-23-18-26(29(35)30-16-15-22-9-5-2-6-10-22)32(19-24(23)17-25)28(34)14-11-21-7-3-1-4-8-21/h1-10,12-13,17,26,36H,11,14-16,18-20H2,(H,30,35)(H,31,33)/t26-/m0/s1
InChIKeyMTSUXDMDZHIFBC-SANMLTNESA-N
MW501.58 g/mol
LogP2.82
Rot. Bonds10

About (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 52952071) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID52952071
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Name(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(COc1ccc2c(c1)CN(C(=O)CCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO
InChIInChI=1S/C29H31N3O5/c33-27(31-36)20-37-25-13-12-23-18-26(29(35)30-16-15-22-9-5-2-6-10-22)32(19-24(23)17-25)28(34)14-11-21-7-3-1-4-8-21/h1-10,12-13,17,26,36H,11,14-16,18-20H2,(H,30,35)(H,31,33)/t26-/m0/s1
InChIKeyMTSUXDMDZHIFBC-SANMLTNESA-N
XLogP2.82
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 52952071) is (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(COc1ccc2c(c1)CN(C(=O)CCc1ccccc1)[C@H](C(=O)NCCc1ccccc1)C2)NO.
What is the InChIKey of (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MTSUXDMDZHIFBC-SANMLTNESA-N. The full InChI is InChI=1S/C29H31N3O5/c33-27(31-36)20-37-25-13-12-23-18-26(29(35)30-16-15-22-9-5-2-6-10-22)32(19-24(23)17-25)28(34)14-11-21-7-3-1-4-8-21/h1-10,12-13,17,26,36H,11,14-16,18-20H2,(H,30,35)(H,31,33)/t26-/m0/s1.
What are the key properties of (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-(hydroxyamino)-2-oxoethoxy]-N-(2-phenylethyl)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 52952071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).