N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide

C19H28N2O5S — CID 71068828

IUPACN-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide
SMILESCCCCN(C(=O)[C@H](CC(C)(C)C)NC(=O)c1ccoc1)[C@@H]1SOCC1=O
InChIInChI=1S/C19H28N2O5S/c1-5-6-8-21(18-15(22)12-26-27-18)17(24)14(10-19(2,3)4)20-16(23)13-7-9-25-11-13/h7,9,11,14,18H,5-6,8,10,12H2,1-4H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyZNGYKHISKGKWEC-KBXCAEBGSA-N
MW396.51 g/mol
LogP3.02
Rot. Bonds8

About N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide

N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide (PubChem CID 71068828) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide
PubChem CID71068828
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC NameN-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide
SMILESCCCCN(C(=O)[C@H](CC(C)(C)C)NC(=O)c1ccoc1)[C@@H]1SOCC1=O
InChIInChI=1S/C19H28N2O5S/c1-5-6-8-21(18-15(22)12-26-27-18)17(24)14(10-19(2,3)4)20-16(23)13-7-9-25-11-13/h7,9,11,14,18H,5-6,8,10,12H2,1-4H3,(H,20,23)/t14-,18+/m0/s1
InChIKeyZNGYKHISKGKWEC-KBXCAEBGSA-N
XLogP3.02
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide?
The IUPAC name of N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide (CID 71068828) is N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide is CCCCN(C(=O)[C@H](CC(C)(C)C)NC(=O)c1ccoc1)[C@@H]1SOCC1=O.
What is the InChIKey of N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide?
The InChIKey is ZNGYKHISKGKWEC-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-5-6-8-21(18-15(22)12-26-27-18)17(24)14(10-19(2,3)4)20-16(23)13-7-9-25-11-13/h7,9,11,14,18H,5-6,8,10,12H2,1-4H3,(H,20,23)/t14-,18+/m0/s1.
What are the key properties of N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide?
N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[butyl-[(3R)-4-oxooxathiolan-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 71068828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).