[4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

C42H69N8O13PS — CID 123920849

About [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate

[4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (PubChem CID 123920849) has the molecular formula C42H69N8O13PS and a molecular weight of 957.10 g/mol. Its IUPAC name is [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• PubChem CID: 123920849
• Molecular Formula: C42H69N8O13PS
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.44
• IUPAC Name: [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCc1cccs1
• InChI: InChI=1S/C42H69N8O13PS/c1-26(2)21-30(47-40(57)33-12-9-16-50(33)34(52)14-17-61-42(7,8)15-19-60-41(4,5)6)37(54)46-31(22-28-23-44-25-45-28)38(55)48-32(24-51)39(56)49-35(36(43)53)27(3)63-64(58,59)62-18-13-29-11-10-20-65-29/h10-11,20,23,25-27,30-33,35,51H,9,12-19,21-22,24H2,1-8H3,(H2,43,53)(H,44,45)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,58,59)
• InChIKey: DZRPHSJEBYWUFA-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 302.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.10
LogP ≤ 5	1.62
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 [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The IUPAC name of [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate (CID 123920849) is [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate.

What is the SMILES notation for [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The canonical SMILES for [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is CC(C)CC(NC(=O)C1CCCN1C(=O)CCOC(C)(C)CCOC(C)(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(C(N)=O)C(C)OP(=O)(O)OCCc1cccs1.

What is the InChIKey of [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

The InChIKey is DZRPHSJEBYWUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N8O13PS/c1-26(2)21-30(47-40(57)33-12-9-16-50(33)34(52)14-17-61-42(7,8)15-19-60-41(4,5)6)37(54)46-31(22-28-23-44-25-45-28)38(55)48-32(24-51)39(56)49-35(36(43)53)27(3)63-64(58,59)62-18-13-29-11-10-20-65-29/h10-11,20,23,25-27,30-33,35,51H,9,12-19,21-22,24H2,1-8H3,(H2,43,53)(H,44,45)(H,46,54)(H,47,57)(H,48,55)(H,49,56)(H,58,59).

What are the key properties of [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate?

[4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate has a molecular weight of 957.10 g/mol, XLogP of 1.62, 28 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-3-[[3-hydroxy-2-[[3-(1H-imidazol-5-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]propanoyl]amino]-4-oxobutan-2-yl] 2-thiophen-2-ylethyl hydrogen phosphate is sourced from PubChem (CID 123920849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).