(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride

C49H61Cl2N7O6 — CID 159277307

About (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride

(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride (PubChem CID 159277307) has the molecular formula C49H61Cl2N7O6 and a molecular weight of 914.98 g/mol. Its IUPAC name is (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride
• PubChem CID: 159277307
• Molecular Formula: C49H61Cl2N7O6
• Molecular Weight: 914.98 g/mol
• Exact Mass: 913.41
• IUPAC Name: (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC=C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CC=C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C49H59N7O6.2ClH/c1-32(50-3)45(58)53-40(48(61)55-29-15-27-42(55)44(57)31-36-21-13-19-34-17-9-11-22-37(34)36)24-7-5-6-8-25-41(54-46(59)33(2)51-4)49(62)56-30-16-28-43(56)47(60)52-39-26-14-20-35-18-10-12-23-38(35)39;;/h9-12,15-18,22-23,27-28,32-33,36,39-43,50-51H,13-14,19-21,24-26,29-31H2,1-4H3,(H,52,60)(H,53,58)(H,54,59);2*1H/t32-,33-,36-,39+,40-,41-,42-,43-;;/m0../s1
• InChIKey: CFOWXGXWSPKEAG-TXJVVHITSA-N
• XLogP: 3.61
• TPSA: 169.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	914.98
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride?

The IUPAC name of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride (CID 159277307) is (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](CC#CC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1CC=C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(=O)N1CC=C[C@H]1C(=O)C[C@@H]1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride?

The InChIKey is CFOWXGXWSPKEAG-TXJVVHITSA-N. The full InChI is InChI=1S/C49H59N7O6.2ClH/c1-32(50-3)45(58)53-40(48(61)55-29-15-27-42(55)44(57)31-36-21-13-19-34-17-9-11-22-37(34)36)24-7-5-6-8-25-41(54-46(59)33(2)51-4)49(62)56-30-16-28-43(56)47(60)52-39-26-14-20-35-18-10-12-23-38(35)39;;/h9-12,15-18,22-23,27-28,32-33,36,39-43,50-51H,13-14,19-21,24-26,29-31H2,1-4H3,(H,52,60)(H,53,58)(H,54,59);2*1H/t32-,33-,36-,39+,40-,41-,42-,43-;;/m0../s1.

What are the key properties of (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride?

(2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride has a molecular weight of 914.98 g/mol, XLogP of 3.61, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,9S)-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]-2,5-dihydropyrrol-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,5-dihydropyrrole-2-carboxamide;dihydrochloride is sourced from PubChem (CID 159277307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).