(2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C53H72N12O6 — CID 24883092

About (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 24883092) has the molecular formula C53H72N12O6 and a molecular weight of 973.24 g/mol. Its IUPAC name is (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 24883092
• Molecular Formula: C53H72N12O6
• Molecular Weight: 973.24 g/mol
• Exact Mass: 972.57
• IUPAC Name: (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@H](C)C(=O)C[C@H](Cc1cn(CCCn2cc(C[C@@H](CC(=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/C53H72N12O6/c1-34(54-3)48(66)30-38(52(70)64-26-11-22-46(64)50(68)56-44-20-9-16-36-14-5-7-18-42(36)44)28-40-32-62(60-58-40)24-13-25-63-33-41(59-61-63)29-39(31-49(67)35(2)55-4)53(71)65-27-12-23-47(65)51(69)57-45-21-10-17-37-15-6-8-19-43(37)45/h5-8,14-15,18-19,32-35,38-39,44-47,54-55H,9-13,16-17,20-31H2,1-4H3,(H,56,68)(H,57,69)/t34-,35-,38+,39+,44-,45+,46+,47-/m1/s1
• InChIKey: OIARMRBCKTTWHO-JWEQQFDSSA-N
• XLogP: 3.78
• TPSA: 218.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.24
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 24883092) is (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@H](C)C(=O)C[C@H](Cc1cn(CCCn2cc(C[C@@H](CC(=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-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is OIARMRBCKTTWHO-JWEQQFDSSA-N. The full InChI is InChI=1S/C53H72N12O6/c1-34(54-3)48(66)30-38(52(70)64-26-11-22-46(64)50(68)56-44-20-9-16-36-14-5-7-18-42(36)44)28-40-32-62(60-58-40)24-13-25-63-33-41(59-61-63)29-39(31-49(67)35(2)55-4)53(71)65-27-12-23-47(65)51(69)57-45-21-10-17-37-15-6-8-19-43(37)45/h5-8,14-15,18-19,32-35,38-39,44-47,54-55H,9-13,16-17,20-31H2,1-4H3,(H,56,68)(H,57,69)/t34-,35-,38+,39+,44-,45+,46+,47-/m1/s1.

What are the key properties of (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 973.24 g/mol, XLogP of 3.78, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S,5R)-5-(methylamino)-2-[[1-[3-[4-[(2S,5R)-5-(methylamino)-4-oxo-2-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carbonyl]hexyl]triazol-1-yl]propyl]triazol-4-yl]methyl]-4-oxohexanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24883092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).