(2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C55H78N14O8 — CID 24883177

About (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 24883177) has the molecular formula C55H78N14O8 and a molecular weight of 1063.32 g/mol. Its IUPAC name is (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 24883177
• Molecular Formula: C55H78N14O8
• Molecular Weight: 1063.32 g/mol
• Exact Mass: 1062.61
• IUPAC Name: (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)NC(C[C@@H](C)OCc1cn(CCn2cc(COC(C)C(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)N[C@H]1CCCc2ccccc21
• InChI: InChI=1S/C55H78N14O8/c1-34(29-46(60-50(70)35(2)56-5)54(74)68-25-13-23-47(68)52(72)58-44-21-11-17-38-15-7-9-19-42(38)44)76-32-40-30-66(64-62-40)27-28-67-31-41(63-65-67)33-77-37(4)49(61-51(71)36(3)57-6)55(75)69-26-14-24-48(69)53(73)59-45-22-12-18-39-16-8-10-20-43(39)45/h7-10,15-16,19-20,30-31,34-37,44-49,56-57H,11-14,17-18,21-29,32-33H2,1-6H3,(H,58,72)(H,59,73)(H,60,70)(H,61,71)/t34-,35+,36+,37?,44+,45-,46?,47-,48+,49?/m1/s1
• InChIKey: KWAGGQDVNVTOAR-CSWOZSDGSA-N
• XLogP: 2.33
• TPSA: 260.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.32
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 24883177) is (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)NC(C[C@@H](C)OCc1cn(CCn2cc(COC(C)C(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)N[C@H]1CCCc2ccccc21.

What is the InChIKey of (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is KWAGGQDVNVTOAR-CSWOZSDGSA-N. The full InChI is InChI=1S/C55H78N14O8/c1-34(29-46(60-50(70)35(2)56-5)54(74)68-25-13-23-47(68)52(72)58-44-21-11-17-38-15-7-9-19-42(38)44)76-32-40-30-66(64-62-40)27-28-67-31-41(63-65-67)33-77-37(4)49(61-51(71)36(3)57-6)55(75)69-26-14-24-48(69)53(73)59-45-22-12-18-39-16-8-10-20-43(39)45/h7-10,15-16,19-20,30-31,34-37,44-49,56-57H,11-14,17-18,21-29,32-33H2,1-6H3,(H,58,72)(H,59,73)(H,60,70)(H,61,71)/t34-,35+,36+,37?,44+,45-,46?,47-,48+,49?/m1/s1.

What are the key properties of (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 1063.32 g/mol, XLogP of 2.33, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[[1-[2-[4-[[3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxymethyl]triazol-1-yl]ethyl]triazol-4-yl]methoxy]pentanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24883177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).