[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

C51H73N13O11 — CID 157423955

About [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 157423955) has the molecular formula C51H73N13O11 and a molecular weight of 1044.22 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

• Compound Name: [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
• PubChem CID: 157423955
• Molecular Formula: C51H73N13O11
• Molecular Weight: 1044.22 g/mol
• Exact Mass: 1043.56
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
• SMILES: Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCN)C(C)C)cc3)C3CCC3)c2n1
• InChI: InChI=1S/C51H73N13O11/c1-33(2)40(30-39(65)15-20-71-22-24-73-26-27-74-25-23-72-21-16-52)48(67)58-41(8-5-17-55-49(54)68)44(66)29-35-9-11-36(12-10-35)32-75-51(70)62(38-6-4-7-38)18-19-64-43-14-13-37(28-42(43)60-61-64)31-63-47-45(59-50(63)69)46(53)56-34(3)57-47/h9-14,28,33,38,40-41H,4-8,15-27,29-32,52H2,1-3H3,(H,58,67)(H,59,69)(H2,53,56,57)(H3,54,55,68)/t40-,41-/m0/s1
• InChIKey: BPSXEMPBOCXKRL-YATWDLPUSA-N
• XLogP: 2.69
• TPSA: 331.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.22
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The IUPAC name of [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 157423955) is [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.

What is the SMILES notation for [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The canonical SMILES for [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is Cc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCOCCOCCOCCOCCN)C(C)C)cc3)C3CCC3)c2n1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?

The InChIKey is BPSXEMPBOCXKRL-YATWDLPUSA-N. The full InChI is InChI=1S/C51H73N13O11/c1-33(2)40(30-39(65)15-20-71-22-24-73-26-27-74-25-23-72-21-16-52)48(67)58-41(8-5-17-55-49(54)68)44(66)29-35-9-11-36(12-10-35)32-75-51(70)62(38-6-4-7-38)18-19-64-43-14-13-37(28-42(43)60-61-64)31-63-47-45(59-50(63)69)46(53)56-34(3)57-47/h9-14,28,33,38,40-41H,4-8,15-27,29-32,52H2,1-3H3,(H,58,67)(H,59,69)(H2,53,56,57)(H3,54,55,68)/t40-,41-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?

[4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 1044.22 g/mol, XLogP of 2.69, 34 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl N-[2-[5-[(6-amino-2-methyl-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 157423955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).