(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride

C51H72Cl2N14O6 — CID 157333239

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 157333239) has the molecular formula C51H72Cl2N14O6 and a molecular weight of 1048.13 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 157333239
• Molecular Formula: C51H72Cl2N14O6
• Molecular Weight: 1048.13 g/mol
• Exact Mass: 1046.51
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1cn(CCCn2cc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.Cl.Cl
• InChI: InChI=1S/C51H70N14O6.2ClH/c1-32(52-3)46(66)56-42(50(70)64-26-11-22-44(64)48(68)54-40-20-9-16-34-14-5-7-18-38(34)40)28-36-30-62(60-58-36)24-13-25-63-31-37(59-61-63)29-43(57-47(67)33(2)53-4)51(71)65-27-12-23-45(65)49(69)55-41-21-10-17-35-15-6-8-19-39(35)41;;/h5-8,14-15,18-19,30-33,40-45,52-53H,9-13,16-17,20-29H2,1-4H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67);2*1H/t32-,33-,40+,41?,42-,43-,44-,45-;;/m0../s1
• InChIKey: KSUHCRXZQUIPHK-KNLXVGNKSA-N
• XLogP: 2.44
• TPSA: 242.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.13
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride (CID 157333239) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride is CN[C@@H](C)C(=O)N[C@@H](Cc1cn(CCCn2cc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N3CCC[C@H]3C(=O)N[C@@H]3CCCc4ccccc43)nn2)nn1)C(=O)N1CCC[C@H]1C(=O)NC1CCCc2ccccc21.Cl.Cl.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is KSUHCRXZQUIPHK-KNLXVGNKSA-N. The full InChI is InChI=1S/C51H70N14O6.2ClH/c1-32(52-3)46(66)56-42(50(70)64-26-11-22-44(64)48(68)54-40-20-9-16-34-14-5-7-18-38(34)40)28-36-30-62(60-58-36)24-13-25-63-31-37(59-61-63)29-43(57-47(67)33(2)53-4)51(71)65-27-12-23-45(65)49(69)55-41-21-10-17-35-15-6-8-19-39(35)41;;/h5-8,14-15,18-19,30-33,40-45,52-53H,9-13,16-17,20-29H2,1-4H3,(H,54,68)(H,55,69)(H,56,66)(H,57,67);2*1H/t32-,33-,40+,41?,42-,43-,44-,45-;;/m0../s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 1048.13 g/mol, XLogP of 2.44, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[1-[3-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]triazol-1-yl]propyl]triazol-4-yl]propanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 157333239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).