tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide

C45H54IN5O9S — CID 88527259

About tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide

tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide (PubChem CID 88527259) has the molecular formula C45H54IN5O9S and a molecular weight of 967.92 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide
• PubChem CID: 88527259
• Molecular Formula: C45H54IN5O9S
• Molecular Weight: 967.92 g/mol
• Exact Mass: 967.27
• IUPAC Name: tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide
• SMILES: I.[H]/N=C(\SC)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)OC)c2)cc1
• InChI: InChI=1S/C45H53N5O9S.HI/c1-44(2,3)58-37(51)26-35(41(54)49-36(42(55)57-7)25-30-15-11-14-28-13-9-10-18-33(28)30)48-39(52)31-16-12-17-32(24-31)47-40(53)34(50-43(56)59-45(4,5)6)23-27-19-21-29(22-20-27)38(46)60-8;/h9-22,24,34-36,46H,23,25-26H2,1-8H3,(H,47,53)(H,48,52)(H,49,54)(H,50,56);1H/b46-38-;/t34?,35-,36-;/m0./s1
• InChIKey: KWSWUIQATGBRLL-MFHIUGOGSA-N
• XLogP: 6.95
• TPSA: 202.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.92
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide?

The IUPAC name of tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide (CID 88527259) is tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide.

What is the SMILES notation for tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide?

The canonical SMILES for tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide is I.[H]/N=C(\SC)c1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2cccc(C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)OC)c2)cc1.

What is the InChIKey of tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide?

The InChIKey is KWSWUIQATGBRLL-MFHIUGOGSA-N. The full InChI is InChI=1S/C45H53N5O9S.HI/c1-44(2,3)58-37(51)26-35(41(54)49-36(42(55)57-7)25-30-15-11-14-28-13-9-10-18-33(28)30)48-39(52)31-16-12-17-32(24-31)47-40(53)34(50-43(56)59-45(4,5)6)23-27-19-21-29(22-20-27)38(46)60-8;/h9-22,24,34-36,46H,23,25-26H2,1-8H3,(H,47,53)(H,48,52)(H,49,54)(H,50,56);1H/b46-38-;/t34?,35-,36-;/m0./s1.

What are the key properties of tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide?

tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide has a molecular weight of 967.92 g/mol, XLogP of 6.95, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[[(2S)-1-methoxy-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(C-methylsulfanylcarbonimidoyl)phenyl]propanoyl]amino]benzoyl]amino]-4-oxobutanoate;hydroiodide is sourced from PubChem (CID 88527259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).