(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione

C19H25N3O4S — CID 72943954

IUPAC(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
SMILESCC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C19H25N3O4S/c1-12(2)17-19(25)26-14(7-3-4-9-27)10-16(23)20-11-13-6-5-8-15(21-13)18(24)22-17/h3,5-8,12,14,17,27H,4,9-11H2,1-2H3,(H,20,23)(H,22,24)/b7-3+/t14-,17+/m1/s1
InChIKeyOODFAJPRAMSGIF-ADYCGDDGSA-N
MW391.49 g/mol
LogP1.64
Rot. Bonds4

About (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione

(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione (PubChem CID 72943954) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione.

Molecular Properties

Compound Name(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
PubChem CID72943954
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
SMILESCC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIInChI=1S/C19H25N3O4S/c1-12(2)17-19(25)26-14(7-3-4-9-27)10-16(23)20-11-13-6-5-8-15(21-13)18(24)22-17/h3,5-8,12,14,17,27H,4,9-11H2,1-2H3,(H,20,23)(H,22,24)/b7-3+/t14-,17+/m1/s1
InChIKeyOODFAJPRAMSGIF-ADYCGDDGSA-N
XLogP1.64
TPSA97.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione?
The IUPAC name of (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione (CID 72943954) is (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione.
What is the SMILES notation for (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione?
The canonical SMILES for (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione is CC(C)[C@@H]1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O.
What is the InChIKey of (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione?
The InChIKey is OODFAJPRAMSGIF-ADYCGDDGSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-12(2)17-19(25)26-14(7-3-4-9-27)10-16(23)20-11-13-6-5-8-15(21-13)18(24)22-17/h3,5-8,12,14,17,27H,4,9-11H2,1-2H3,(H,20,23)(H,22,24)/b7-3+/t14-,17+/m1/s1.
What are the key properties of (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione?
(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione has a molecular weight of 391.49 g/mol, XLogP of 1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione is sourced from PubChem (CID 72943954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).