(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide

C37H63N5O8 — CID 139291944

About (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide

(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide (PubChem CID 139291944) has the molecular formula C37H63N5O8 and a molecular weight of 705.94 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
• PubChem CID: 139291944
• Molecular Formula: C37H63N5O8
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.47
• IUPAC Name: (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide
• SMILES: CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1
• InChIKey: LGFRMTGWBFXONS-COBHXZBRSA-N
• XLogP: 2.34
• TPSA: 167.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?

The IUPAC name of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide (CID 139291944) is (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide.

What is the SMILES notation for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?

The canonical SMILES for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide is CCCC[C@@H](C)C[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)O.

What is the InChIKey of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?

The InChIKey is LGFRMTGWBFXONS-COBHXZBRSA-N. The full InChI is InChI=1S/C37H63N5O8/c1-12-13-14-23(6)18-24(7)34(47)39(10)28(17-21(2)3)33(46)38-31(26(9)43)36(49)40(11)32(22(4)5)37(50)41-20-27(44)19-29(41)35(48)42-25(8)15-16-30(42)45/h15-16,21-29,31-32,43-44H,12-14,17-20H2,1-11H3,(H,38,46)/t23-,24-,25+,26-,27+,28+,29+,31+,32+/m1/s1.

What are the key properties of (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide?

(2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide has a molecular weight of 705.94 g/mol, XLogP of 2.34, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[(2S)-1-[[(2S,3R)-3-hydroxy-1-[[(2S)-1-[(2S,4S)-4-hydroxy-2-[(2S)-2-methyl-5-oxo-2H-pyrrole-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-N,2,4-trimethyloctanamide is sourced from PubChem (CID 139291944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).