sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione

C25H48N4O6S2 — CID 160830721

IUPACsulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
SMILESCC(C)N[C@@]1(C)CCN(C)C(=O)OCC=CCOC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC1=O.S.S
InChIInChI=1S/C25H44N4O6.2H2S/c1-18(2)21(31)25(6)12-14-29(8)23(33)35-16-10-9-15-34-22(32)28(7)13-11-24(5,27-19(3)4)20(30)17-26-25;;/h9-10,18-19,26-27H,11-17H2,1-8H3;2*1H2/t24-,25-;;/m0../s1
InChIKeySGTMYTGENHVENL-LXTBHBSOSA-N
MW564.82 g/mol
LogP2.60
Rot. Bonds4

About sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione

sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione (PubChem CID 160830721) has the molecular formula C25H48N4O6S2 and a molecular weight of 564.82 g/mol. Its IUPAC name is sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione.

Molecular Properties

Compound Namesulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
PubChem CID160830721
Molecular FormulaC25H48N4O6S2
Molecular Weight564.82 g/mol
Exact Mass564.30
IUPAC Namesulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione
SMILESCC(C)N[C@@]1(C)CCN(C)C(=O)OCC=CCOC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC1=O.S.S
InChIInChI=1S/C25H44N4O6.2H2S/c1-18(2)21(31)25(6)12-14-29(8)23(33)35-16-10-9-15-34-22(32)28(7)13-11-24(5,27-19(3)4)20(30)17-26-25;;/h9-10,18-19,26-27H,11-17H2,1-8H3;2*1H2/t24-,25-;;/m0../s1
InChIKeySGTMYTGENHVENL-LXTBHBSOSA-N
XLogP2.60
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.82
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione?
The IUPAC name of sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione (CID 160830721) is sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione.
What is the SMILES notation for sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione?
The canonical SMILES for sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione is CC(C)N[C@@]1(C)CCN(C)C(=O)OCC=CCOC(=O)N(C)CC[C@@](C)(C(=O)C(C)C)NCC1=O.S.S.
What is the InChIKey of sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione?
The InChIKey is SGTMYTGENHVENL-LXTBHBSOSA-N. The full InChI is InChI=1S/C25H44N4O6.2H2S/c1-18(2)21(31)25(6)12-14-29(8)23(33)35-16-10-9-15-34-22(32)28(7)13-11-24(5,27-19(3)4)20(30)17-26-25;;/h9-10,18-19,26-27H,11-17H2,1-8H3;2*1H2/t24-,25-;;/m0../s1.
What are the key properties of sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione?
sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione has a molecular weight of 564.82 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;(6S,10S)-3,6,10,13-tetramethyl-6-(2-methylpropanoyl)-10-(propan-2-ylamino)-1,15-dioxa-3,7,13-triazacyclononadec-17-ene-2,9,14-trione is sourced from PubChem (CID 160830721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).