(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide

C45H83N7O9 — CID 511574

About (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide

(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide (PubChem CID 511574) has the molecular formula C45H83N7O9 and a molecular weight of 866.20 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide
• PubChem CID: 511574
• Molecular Formula: C45H83N7O9
• Molecular Weight: 866.20 g/mol
• Exact Mass: 865.63
• IUPAC Name: (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide
• SMILES: CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)CC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C
• InChI: InChI=1S/C45H83N7O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(56)51-45(8,9)44(61)52-27-33(54)26-36(52)42(59)49-35(25-30(4)5)41(58)50-39(31(6)7)43(60)48-34(22-23-37(46)55)40(57)47-32(28-53)24-29(2)3/h29-36,39,53-54H,10-28H2,1-9H3,(H2,46,55)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,51,56)/t32-,33-,34-,35-,36?,39-/m0/s1
• InChIKey: GRJSOZDXIUZXEW-DKTSUBOASA-N
• XLogP: 3.49
• TPSA: 249.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.20
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide (CID 511574) is (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide is CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)CC1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide?

The InChIKey is GRJSOZDXIUZXEW-DKTSUBOASA-N. The full InChI is InChI=1S/C45H83N7O9/c1-10-11-12-13-14-15-16-17-18-19-20-21-38(56)51-45(8,9)44(61)52-27-33(54)26-36(52)42(59)49-35(25-30(4)5)41(58)50-39(31(6)7)43(60)48-34(22-23-37(46)55)40(57)47-32(28-53)24-29(2)3/h29-36,39,53-54H,10-28H2,1-9H3,(H2,46,55)(H,47,57)(H,48,60)(H,49,59)(H,50,58)(H,51,56)/t32-,33-,34-,35-,36?,39-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide?

(2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide has a molecular weight of 866.20 g/mol, XLogP of 3.49, 31 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2-[[(2S)-2-[[(2S)-2-[[(4S)-4-hydroxy-1-[2-methyl-2-(tetradecanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]pentanediamide is sourced from PubChem (CID 511574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).