[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate

C38H60N9O12P — CID 123315039

About [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate

[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate (PubChem CID 123315039) has the molecular formula C38H60N9O12P and a molecular weight of 865.92 g/mol. Its IUPAC name is [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate
• PubChem CID: 123315039
• Molecular Formula: C38H60N9O12P
• Molecular Weight: 865.92 g/mol
• Exact Mass: 865.41
• IUPAC Name: [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate
• SMILES: CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cncn1C(C)(C)N(C)c1ccccc1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCO
• InChI: InChI=1S/C38H60N9O12P/c1-23(2)18-28(42-37(55)31-14-11-15-46(31)25(4)50)34(52)41-29(19-27-20-40-22-47(27)38(5,6)45(7)26-12-9-8-10-13-26)35(53)43-30(21-49)36(54)44-32(33(39)51)24(3)59-60(56,57)58-17-16-48/h8-10,12-13,20,22-24,28-32,48-49H,11,14-19,21H2,1-7H3,(H2,39,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H,56,57)
• InChIKey: MHRNLAXJBIPQDW-UHFFFAOYSA-N
• XLogP: -0.76
• TPSA: 297.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.92
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate?

The IUPAC name of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate (CID 123315039) is [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate.

What is the SMILES notation for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate?

The canonical SMILES for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate is CC(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(Cc1cncn1C(C)(C)N(C)c1ccccc1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCO.

What is the InChIKey of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate?

The InChIKey is MHRNLAXJBIPQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N9O12P/c1-23(2)18-28(42-37(55)31-14-11-15-46(31)25(4)50)34(52)41-29(19-27-20-40-22-47(27)38(5,6)45(7)26-12-9-8-10-13-26)35(53)43-30(21-49)36(54)44-32(33(39)51)24(3)59-60(56,57)58-17-16-48/h8-10,12-13,20,22-24,28-32,48-49H,11,14-19,21H2,1-7H3,(H2,39,51)(H,41,52)(H,42,55)(H,43,53)(H,44,54)(H,56,57).

What are the key properties of [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate?

[3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate has a molecular weight of 865.92 g/mol, XLogP of -0.76, 23 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[2-[[2-[(1-acetylpyrrolidine-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[3-[2-(N-methylanilino)propan-2-yl]imidazol-4-yl]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] 2-hydroxyethyl hydrogen phosphate is sourced from PubChem (CID 123315039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).