N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane

C20H32N2O5S2 — CID 159916584

IUPACN-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
SMILESC[C@@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccoc1.S.S
InChIInChI=1S/C20H28N2O5.2H2S/c1-13-20(2,17(23)12-27-13)22-19(25)16(10-14-6-4-3-5-7-14)21-18(24)15-8-9-26-11-15;;/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3,(H,21,24)(H,22,25);2*1H2/t13-,16-,20+;;/m0../s1
InChIKeyNXVYTPFKJGULLS-IJIYPMAOSA-N
MW444.62 g/mol
LogP2.44
Rot. Bonds6

About N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane

N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane (PubChem CID 159916584) has the molecular formula C20H32N2O5S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
PubChem CID159916584
Molecular FormulaC20H32N2O5S2
Molecular Weight444.62 g/mol
Exact Mass444.18
IUPAC NameN-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane
SMILESC[C@@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccoc1.S.S
InChIInChI=1S/C20H28N2O5.2H2S/c1-13-20(2,17(23)12-27-13)22-19(25)16(10-14-6-4-3-5-7-14)21-18(24)15-8-9-26-11-15;;/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3,(H,21,24)(H,22,25);2*1H2/t13-,16-,20+;;/m0../s1
InChIKeyNXVYTPFKJGULLS-IJIYPMAOSA-N
XLogP2.44
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane (CID 159916584) is N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane is C[C@@H]1OCC(=O)[C@]1(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccoc1.S.S.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
The InChIKey is NXVYTPFKJGULLS-IJIYPMAOSA-N. The full InChI is InChI=1S/C20H28N2O5.2H2S/c1-13-20(2,17(23)12-27-13)22-19(25)16(10-14-6-4-3-5-7-14)21-18(24)15-8-9-26-11-15;;/h8-9,11,13-14,16H,3-7,10,12H2,1-2H3,(H,21,24)(H,22,25);2*1H2/t13-,16-,20+;;/m0../s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane?
N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane has a molecular weight of 444.62 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-2,3-dimethyl-4-oxooxolan-3-yl]amino]-1-oxopropan-2-yl]furan-3-carboxamide;sulfane is sourced from PubChem (CID 159916584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).