(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C51H68N8O6 — CID 71159086

About (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 71159086) has the molecular formula C51H68N8O6 and a molecular weight of 889.16 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 71159086
• Molecular Formula: C51H68N8O6
• Molecular Weight: 889.16 g/mol
• Exact Mass: 888.53
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
• InChI: InChI=1S/C51H68N8O6/c1-32(52-3)46(60)56-42(50(64)58-29-11-21-44(58)48(62)54-40-19-9-15-36-13-5-7-17-38(36)40)28-27-34-23-25-35(26-24-34)31-43(57-47(61)33(2)53-4)51(65)59-30-12-22-45(59)49(63)55-41-20-10-16-37-14-6-8-18-39(37)41/h5-8,13-14,17-18,23-26,32-33,40-45,52-53H,9-12,15-16,19-22,27-31H2,1-4H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61)/t32-,33-,40+,41+,42-,43-,44-,45-/m0/s1
• InChIKey: MUJMJGZOAUALLV-ZXKXHTJESA-N
• XLogP: 3.72
• TPSA: 181.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.16
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 71159086) is (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@@H](CCc1ccc(C[C@H](NC(=O)[C@H](C)NC)C(=O)N2CCC[C@H]2C(=O)N[C@@H]2CCCc3ccccc32)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is MUJMJGZOAUALLV-ZXKXHTJESA-N. The full InChI is InChI=1S/C51H68N8O6/c1-32(52-3)46(60)56-42(50(64)58-29-11-21-44(58)48(62)54-40-19-9-15-36-13-5-7-17-38(36)40)28-27-34-23-25-35(26-24-34)31-43(57-47(61)33(2)53-4)51(65)59-30-12-22-45(59)49(63)55-41-20-10-16-37-14-6-8-18-39(37)41/h5-8,13-14,17-18,23-26,32-33,40-45,52-53H,9-12,15-16,19-22,27-31H2,1-4H3,(H,54,62)(H,55,63)(H,56,60)(H,57,61)/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]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 889.16 g/mol, XLogP of 3.72, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[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]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71159086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).