(3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane

C42H60N4O8S — CID 158228343

About (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane

(3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane (PubChem CID 158228343) has the molecular formula C42H60N4O8S and a molecular weight of 781.03 g/mol. Its IUPAC name is (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane.

Molecular Properties

• Compound Name: (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane
• PubChem CID: 158228343
• Molecular Formula: C42H60N4O8S
• Molecular Weight: 781.03 g/mol
• Exact Mass: 780.41
• IUPAC Name: (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane
• SMILES: C=CC[C@H](CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc(OC)c1OC)CC(OCC)OCC)NC(=O)NCc1ccccc1.S
• InChI: InChI=1S/C42H58N4O8.H2S/c1-9-16-33(44-41(49)43-27-31-17-13-12-14-18-31)26-37(47)45-35(25-30-21-23-34(24-22-30)54-42(4,5)6)40(48)46(29-38(52-10-2)53-11-3)28-32-19-15-20-36(50-7)39(32)51-8;/h9,12-15,17-24,33,35,38H,1,10-11,16,25-29H2,2-8H3,(H,45,47)(H2,43,44,49);1H2/t33-,35+;/m1./s1
• InChIKey: GEBNRJUCFDKHNH-WUVDXXIJSA-N
• XLogP: 6.28
• TPSA: 136.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.03
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane?

The IUPAC name of (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane (CID 158228343) is (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane.

What is the SMILES notation for (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane?

The canonical SMILES for (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane is C=CC[C@H](CC(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)N(Cc1cccc(OC)c1OC)CC(OCC)OCC)NC(=O)NCc1ccccc1.S.

What is the InChIKey of (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane?

The InChIKey is GEBNRJUCFDKHNH-WUVDXXIJSA-N. The full InChI is InChI=1S/C42H58N4O8.H2S/c1-9-16-33(44-41(49)43-27-31-17-13-12-14-18-31)26-37(47)45-35(25-30-21-23-34(24-22-30)54-42(4,5)6)40(48)46(29-38(52-10-2)53-11-3)28-32-19-15-20-36(50-7)39(32)51-8;/h9,12-15,17-24,33,35,38H,1,10-11,16,25-29H2,2-8H3,(H,45,47)(H2,43,44,49);1H2/t33-,35+;/m1./s1.

What are the key properties of (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane?

(3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane has a molecular weight of 781.03 g/mol, XLogP of 6.28, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(benzylcarbamoylamino)-N-[(2S)-1-[2,2-diethoxyethyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]hex-5-enamide;sulfane is sourced from PubChem (CID 158228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).