benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane

C57H77N7O9S2 — CID 157096300

About benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane

benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane (PubChem CID 157096300) has the molecular formula C57H77N7O9S2 and a molecular weight of 1068.42 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
• PubChem CID: 157096300
• Molecular Formula: C57H77N7O9S2
• Molecular Weight: 1068.42 g/mol
• Exact Mass: 1067.52
• IUPAC Name: benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane
• SMILES: C=CC[C@H](NC(=O)[C@@H](CCCN/C(N)=N/C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCC(C)(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.S.S
• InChI: InChI=1S/C57H73N7O9.2H2S/c1-9-20-45(53(68)71-35-38-21-11-10-12-22-38)64-52(67)44(28-19-34-60-54(58)59-8)63-51(66)43(27-17-18-33-61-55(69)73-57(5,6)7)62-48(65)36-70-46-31-29-39-23-13-15-25-41(39)49(46)50-42-26-16-14-24-40(42)30-32-47(50)72-37-56(2,3)4;;/h9-16,21-26,29-32,43-45H,1,17-20,27-28,33-37H2,2-8H3,(H,61,69)(H,62,65)(H,63,66)(H,64,67)(H3,58,59,60);2*1H2/t43-,44-,45+;;/m1../s1
• InChIKey: AFGBVLGDBNFOAI-DLRXEHKDSA-N
• XLogP: 8.47
• TPSA: 220.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.42
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane?

The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane (CID 157096300) is benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane.

What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane?

The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane is C=CC[C@H](NC(=O)[C@@H](CCCN/C(N)=N/C)NC(=O)[C@@H](CCCCNC(=O)OC(C)(C)C)NC(=O)COc1ccc2ccccc2c1-c1c(OCC(C)(C)C)ccc2ccccc12)C(=O)OCc1ccccc1.S.S.

What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane?

The InChIKey is AFGBVLGDBNFOAI-DLRXEHKDSA-N. The full InChI is InChI=1S/C57H73N7O9.2H2S/c1-9-20-45(53(68)71-35-38-21-11-10-12-22-38)64-52(67)44(28-19-34-60-54(58)59-8)63-51(66)43(27-17-18-33-61-55(69)73-57(5,6)7)62-48(65)36-70-46-31-29-39-23-13-15-25-41(39)49(46)50-42-26-16-14-24-40(42)30-32-47(50)72-37-56(2,3)4;;/h9-16,21-26,29-32,43-45H,1,17-20,27-28,33-37H2,2-8H3,(H,61,69)(H,62,65)(H,63,66)(H,64,67)(H3,58,59,60);2*1H2/t43-,44-,45+;;/m1../s1.

What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane?

benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane has a molecular weight of 1068.42 g/mol, XLogP of 8.47, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(2R)-2-[[(2R)-2-[[2-[1-[2-(2,2-dimethylpropoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-5-[(N'-methylcarbamimidoyl)amino]pentanoyl]amino]pent-4-enoate;sulfane is sourced from PubChem (CID 157096300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).