[4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

C39H70N9O13P — CID 123437905

About [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate

[4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 123437905) has the molecular formula C39H70N9O13P and a molecular weight of 904.01 g/mol. Its IUPAC name is [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 123437905
• Molecular Formula: C39H70N9O13P
• Molecular Weight: 904.01 g/mol
• Exact Mass: 903.48
• IUPAC Name: [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)NC(Cc1cncn1CCCN)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)O
• InChI: InChI=1S/C39H70N9O13P/c1-24(2)19-27(44-37(55)30-11-9-16-48(30)31(50)12-17-60-39(7,8)13-18-59-38(4,5)6)34(52)43-28(20-26-21-42-23-47(26)15-10-14-40)35(53)45-29(22-49)36(54)46-32(33(41)51)25(3)61-62(56,57)58/h21,23-25,27-30,32,49H,9-20,22,40H2,1-8H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58)
• InChIKey: PRTMYBIKLCLLFX-UHFFFAOYSA-N
• XLogP: -0.88
• TPSA: 329.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.01
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	9
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 [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate (CID 123437905) is [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is CC(C)CC(NC(=O)C1CCCN1C(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)NC(Cc1cncn1CCCN)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)O.

What is the InChIKey of [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is PRTMYBIKLCLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H70N9O13P/c1-24(2)19-27(44-37(55)30-11-9-16-48(30)31(50)12-17-60-39(7,8)13-18-59-38(4,5)6)34(52)43-28(20-26-21-42-23-47(26)15-10-14-40)35(53)45-29(22-49)36(54)46-32(33(41)51)25(3)61-62(56,57)58/h21,23-25,27-30,32,49H,9-20,22,40H2,1-8H3,(H2,41,51)(H,43,52)(H,44,55)(H,45,53)(H,46,54)(H2,56,57,58).

What are the key properties of [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate?

[4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 904.01 g/mol, XLogP of -0.88, 27 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-3-[[2-[[3-[3-(3-aminopropyl)imidazol-4-yl]-2-[[4-methyl-2-[[1-[3-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypropanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 123437905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).