(2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C46H74N6O10 — CID 159164871

About (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 159164871) has the molecular formula C46H74N6O10 and a molecular weight of 871.13 g/mol. Its IUPAC name is (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 159164871
• Molecular Formula: C46H74N6O10
• Molecular Weight: 871.13 g/mol
• Exact Mass: 870.55
• IUPAC Name: (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCCCCCCCCC(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC(C)C=O)C(C)O)C(C)O
• InChI: InChI=1S/C46H74N6O10/c1-9-10-11-12-13-14-15-17-36(56)26-35(24-28(2)3)42(58)51-40(33(8)55)46(62)52-23-16-18-38(52)44(60)50-39(32(7)54)45(61)48-31(6)41(57)49-37(43(59)47-30(5)27-53)25-34-21-19-29(4)20-22-34/h19-22,27-28,30-33,35,37-40,54-55H,9-18,23-26H2,1-8H3,(H,47,59)(H,48,61)(H,49,57)(H,50,60)(H,51,58)/t30?,31-,32?,33?,35+,37-,38+,39-,40-/m0/s1
• InChIKey: IKKRMYPKRCOUHP-DAKWGPTGSA-N
• XLogP: 2.72
• TPSA: 240.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.13
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 159164871) is (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CCCCCCCCCC(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC(C)C=O)C(C)O)C(C)O.

What is the InChIKey of (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is IKKRMYPKRCOUHP-DAKWGPTGSA-N. The full InChI is InChI=1S/C46H74N6O10/c1-9-10-11-12-13-14-15-17-36(56)26-35(24-28(2)3)42(58)51-40(33(8)55)46(62)52-23-16-18-38(52)44(60)50-39(32(7)54)45(61)48-31(6)41(57)49-37(43(59)47-30(5)27-53)25-34-21-19-29(4)20-22-34/h19-22,27-28,30-33,35,37-40,54-55H,9-18,23-26H2,1-8H3,(H,47,59)(H,48,61)(H,49,57)(H,50,60)(H,51,58)/t30?,31-,32?,33?,35+,37-,38+,39-,40-/m0/s1.

What are the key properties of (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?

(2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 871.13 g/mol, XLogP of 2.72, 28 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-3-hydroxy-1-[[(2S)-1-[[(2S)-3-(4-methylphenyl)-1-oxo-1-(1-oxopropan-2-ylamino)propan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]-1-[(2S)-3-hydroxy-2-[[(2R)-2-(2-methylpropyl)-4-oxotridecanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 159164871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).