[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate

C44H51N11O15P2+2 — CID 155721382

About [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 155721382) has the molecular formula C44H51N11O15P2+2 and a molecular weight of 1035.90 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate
• PubChem CID: 155721382
• Molecular Formula: C44H51N11O15P2+2
• Molecular Weight: 1035.90 g/mol
• Exact Mass: 1035.30
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4CO[P+](=O)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1
• InChI: InChI=1S/C44H49N11O15P2/c1-22(2)33(45)40(59)50-23(3)38(57)51-27-10-8-24(9-11-27)17-64-44(61)47-16-25-6-4-5-7-29(25)39(58)53-43-52-37-34(41(60)54-43)49-21-55(37)42-36-35(56)31(68-42)19-66-71(62)69-30-15-28(67-32-12-13-46-20-48-32)14-26(30)18-65-72(63)70-36/h4-13,20-23,26,28,30-31,33,35-36,42,56H,14-19,45H2,1-3H3,(H3-2,47,50,51,52,53,54,57,58,59,60,61)/p+2/t23-,26+,28+,30-,31+,33-,35+,36+,42+/m0/s1
• InChIKey: GGYVLSKARICVAQ-JACRUPBYSA-P
• XLogP: 3.26
• TPSA: 350.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.90
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate (CID 155721382) is [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCc2ccccc2C(=O)Nc2nc3c(ncn3[C@@H]3O[C@@H]4CO[P+](=O)O[C@H]5C[C@H](Oc6ccncn6)C[C@@H]5CO[P+](=O)O[C@@H]3[C@@H]4O)c(=O)[nH]2)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate?

The InChIKey is GGYVLSKARICVAQ-JACRUPBYSA-P. The full InChI is InChI=1S/C44H49N11O15P2/c1-22(2)33(45)40(59)50-23(3)38(57)51-27-10-8-24(9-11-27)17-64-44(61)47-16-25-6-4-5-7-29(25)39(58)53-43-52-37-34(41(60)54-43)49-21-55(37)42-36-35(56)31(68-42)19-66-71(62)69-30-15-28(67-32-12-13-46-20-48-32)14-26(30)18-65-72(63)70-36/h4-13,20-23,26,28,30-31,33,35-36,42,56H,14-19,45H2,1-3H3,(H3-2,47,50,51,52,53,54,57,58,59,60,61)/p+2/t23-,26+,28+,30-,31+,33-,35+,36+,42+/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate?

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 1035.90 g/mol, XLogP of 3.26, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl N-[[2-[[9-[(1R,6R,8R,10S,15R,17R,18R)-18-hydroxy-3,12-dioxo-8-pyrimidin-4-yloxy-2,4,11,13,16-pentaoxa-3,12-diphosphoniatricyclo[13.2.1.06,10]octadecan-17-yl]-6-oxo-1H-purin-2-yl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 155721382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).