(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide

C20H28N4O7S — CID 70662724

IUPAC(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C20H28N4O7S/c1-2-14-15(24-9-10-31-12-17(24)26)6-3-7-16(14)32(29,30)22-18(19(21)27)20(28)23-8-4-5-13(23)11-25/h3,6-7,13,18,22,25H,2,4-5,8-12H2,1H3,(H2,21,27)/t13-,18+/m1/s1
InChIKeyVHBZCOQOMCQIKK-ACJLOTCBSA-N
MW468.53 g/mol
LogP-1.27
Rot. Bonds8

About (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide

(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide (PubChem CID 70662724) has the molecular formula C20H28N4O7S and a molecular weight of 468.53 g/mol. Its IUPAC name is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide
PubChem CID70662724
Molecular FormulaC20H28N4O7S
Molecular Weight468.53 g/mol
Exact Mass468.17
IUPAC Name(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide
SMILESCCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C20H28N4O7S/c1-2-14-15(24-9-10-31-12-17(24)26)6-3-7-16(14)32(29,30)22-18(19(21)27)20(28)23-8-4-5-13(23)11-25/h3,6-7,13,18,22,25H,2,4-5,8-12H2,1H3,(H2,21,27)/t13-,18+/m1/s1
InChIKeyVHBZCOQOMCQIKK-ACJLOTCBSA-N
XLogP-1.27
TPSA159.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide?
The IUPAC name of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide (CID 70662724) is (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide.
What is the SMILES notation for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide?
The canonical SMILES for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide is CCc1c(N2CCOCC2=O)cccc1S(=O)(=O)N[C@@H](C(N)=O)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide?
The InChIKey is VHBZCOQOMCQIKK-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H28N4O7S/c1-2-14-15(24-9-10-31-12-17(24)26)6-3-7-16(14)32(29,30)22-18(19(21)27)20(28)23-8-4-5-13(23)11-25/h3,6-7,13,18,22,25H,2,4-5,8-12H2,1H3,(H2,21,27)/t13-,18+/m1/s1.
What are the key properties of (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide?
(2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide has a molecular weight of 468.53 g/mol, XLogP of -1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-ethyl-3-(3-oxomorpholin-4-yl)phenyl]sulfonylamino]-3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 70662724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).