(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide

C27H26N4O6S2 — CID 71680710

IUPAC(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C27H26N4O6S2/c32-25-21-8-4-5-9-22(21)26(33)31(25)15-14-28-27(34)30-16-23(24(38)17-30)29-39(35,36)20-12-10-19(11-13-20)37-18-6-2-1-3-7-18/h1-13,23-24,29,38H,14-17H2,(H,28,34)/t23-,24-/m0/s1
InChIKeyZXVWNUSVQOQAIY-ZEQRLZLVSA-N
MW566.66 g/mol
LogP2.75
Rot. Bonds8

About (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide

(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (PubChem CID 71680710) has the molecular formula C27H26N4O6S2 and a molecular weight of 566.66 g/mol. Its IUPAC name is (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
PubChem CID71680710
Molecular FormulaC27H26N4O6S2
Molecular Weight566.66 g/mol
Exact Mass566.13
IUPAC Name(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide
SMILESO=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1
InChIInChI=1S/C27H26N4O6S2/c32-25-21-8-4-5-9-22(21)26(33)31(25)15-14-28-27(34)30-16-23(24(38)17-30)29-39(35,36)20-12-10-19(11-13-20)37-18-6-2-1-3-7-18/h1-13,23-24,29,38H,14-17H2,(H,28,34)/t23-,24-/m0/s1
InChIKeyZXVWNUSVQOQAIY-ZEQRLZLVSA-N
XLogP2.75
TPSA125.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide (CID 71680710) is (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is O=C(NCCN1C(=O)c2ccccc2C1=O)N1C[C@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)[C@@H](S)C1.
What is the InChIKey of (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
The InChIKey is ZXVWNUSVQOQAIY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H26N4O6S2/c32-25-21-8-4-5-9-22(21)26(33)31(25)15-14-28-27(34)30-16-23(24(38)17-30)29-39(35,36)20-12-10-19(11-13-20)37-18-6-2-1-3-7-18/h1-13,23-24,29,38H,14-17H2,(H,28,34)/t23-,24-/m0/s1.
What are the key properties of (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide?
(3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide has a molecular weight of 566.66 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[(4-phenoxyphenyl)sulfonylamino]-4-sulfanylpyrrolidine-1-carboxamide is sourced from PubChem (CID 71680710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).