(2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride

C55H85Cl2N7O8 — CID 158223587

About (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride

(2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 158223587) has the molecular formula C55H85Cl2N7O8 and a molecular weight of 1043.23 g/mol. Its IUPAC name is (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 158223587
• Molecular Formula: C55H85Cl2N7O8
• Molecular Weight: 1043.23 g/mol
• Exact Mass: 1041.58
• IUPAC Name: (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OCCCCCCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C55H83N7O8.2ClH/c1-11-34(2)48(63)59-46(54(4,5)6)52(67)61-28-20-26-40(61)50(65)57-44-38-24-16-14-22-36(38)32-42(44)69-30-18-12-13-19-31-70-43-33-37-23-15-17-25-39(37)45(43)58-51(66)41-27-21-29-62(41)53(68)47(55(7,8)9)60-49(64)35(3)56-10;;/h14-17,22-25,34-35,40-47,56H,11-13,18-21,26-33H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64);2*1H/t34-,35+,40+,41+,42+,43+,44+,45+,46-,47-;;/m1../s1
• InChIKey: YVKMCHWLXRVRSN-BFQSDAHZSA-N
• XLogP: 6.69
• TPSA: 187.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.23
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 158223587) is (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@@H]1OCCCCCCO[C@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C.Cl.Cl.

What is the InChIKey of (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is YVKMCHWLXRVRSN-BFQSDAHZSA-N. The full InChI is InChI=1S/C55H83N7O8.2ClH/c1-11-34(2)48(63)59-46(54(4,5)6)52(67)61-28-20-26-40(61)50(65)57-44-38-24-16-14-22-36(38)32-42(44)69-30-18-12-13-19-31-70-43-33-37-23-15-17-25-39(37)45(43)58-51(66)41-27-21-29-62(41)53(68)47(55(7,8)9)60-49(64)35(3)56-10;;/h14-17,22-25,34-35,40-47,56H,11-13,18-21,26-33H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64);2*1H/t34-,35+,40+,41+,42+,43+,44+,45+,46-,47-;;/m1../s1.

What are the key properties of (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

(2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1043.23 g/mol, XLogP of 6.69, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S,2S)-2-[6-[[(1S,2S)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexoxy]-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 158223587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).