(3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane

C39H53N5O6S2 — CID 159454653

About (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane

(3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane (PubChem CID 159454653) has the molecular formula C39H53N5O6S2 and a molecular weight of 752.02 g/mol. Its IUPAC name is (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane.

Molecular Properties

• Compound Name: (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane
• PubChem CID: 159454653
• Molecular Formula: C39H53N5O6S2
• Molecular Weight: 752.02 g/mol
• Exact Mass: 751.34
• IUPAC Name: (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane
• SMILES: CCOC(CN(Cc1cccc2scnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C[C@@H](C)NC(=O)NCc1ccccc1)OCC.S
• InChI: InChI=1S/C39H51N5O6S.H2S/c1-7-48-35(49-8-2)25-44(24-30-15-12-16-33-36(30)41-26-51-33)37(46)32(22-28-17-19-31(20-18-28)50-39(4,5)6)43-34(45)21-27(3)42-38(47)40-23-29-13-10-9-11-14-29;/h9-20,26-27,32,35H,7-8,21-25H2,1-6H3,(H,43,45)(H2,40,42,47);1H2/t27-,32+;/m1./s1
• InChIKey: LTUUUXQEQWWTCY-YYKDGAFASA-N
• XLogP: 6.32
• TPSA: 131.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.02
LogP ≤ 5	6.32
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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane?

The IUPAC name of (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane (CID 159454653) is (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane.

What is the SMILES notation for (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane?

The canonical SMILES for (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane is CCOC(CN(Cc1cccc2scnc12)C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)C[C@@H](C)NC(=O)NCc1ccccc1)OCC.S.

What is the InChIKey of (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane?

The InChIKey is LTUUUXQEQWWTCY-YYKDGAFASA-N. The full InChI is InChI=1S/C39H51N5O6S.H2S/c1-7-48-35(49-8-2)25-44(24-30-15-12-16-33-36(30)41-26-51-33)37(46)32(22-28-17-19-31(20-18-28)50-39(4,5)6)43-34(45)21-27(3)42-38(47)40-23-29-13-10-9-11-14-29;/h9-20,26-27,32,35H,7-8,21-25H2,1-6H3,(H,43,45)(H2,40,42,47);1H2/t27-,32+;/m1./s1.

What are the key properties of (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane?

(3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane has a molecular weight of 752.02 g/mol, XLogP of 6.32, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S)-1-[1,3-benzothiazol-4-ylmethyl(2,2-diethoxyethyl)amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-3-(benzylcarbamoylamino)butanamide;sulfane is sourced from PubChem (CID 159454653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).