[4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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

C45H61N13O8 — CID 147461989

About [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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-aminoethoxy)-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 147461989) has the molecular formula C45H61N13O8 and a molecular weight of 912.07 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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-aminoethoxy)-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: 147461989
• Molecular Formula: C45H61N13O8
• Molecular Weight: 912.07 g/mol
• Exact Mass: 911.48
• IUPAC Name: [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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)CCOCCN)C(C)C)cc3)C3CCC3)c2n1
• InChI: InChI=1S/C45H61N13O8/c1-27(2)34(24-33(59)15-20-65-21-16-46)42(61)52-35(8-5-17-49-43(48)62)38(60)23-29-9-11-30(12-10-29)26-66-45(64)56(32-6-4-7-32)18-19-58-37-14-13-31(22-36(37)54-55-58)25-57-41-39(53-44(57)63)40(47)50-28(3)51-41/h9-14,22,27,32,34-35H,4-8,15-21,23-26,46H2,1-3H3,(H,52,61)(H,53,63)(H2,47,50,51)(H3,48,49,62)/t34-,35-/m0/s1
• InChIKey: FACGXMPYJULNGH-PXLJZGITSA-N
• XLogP: 2.64
• TPSA: 303.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.07
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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-aminoethoxy)-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-aminoethoxy)-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 147461989) is [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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-aminoethoxy)-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-aminoethoxy)-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)CCOCCN)C(C)C)cc3)C3CCC3)c2n1.

What is the InChIKey of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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 FACGXMPYJULNGH-PXLJZGITSA-N. The full InChI is InChI=1S/C45H61N13O8/c1-27(2)34(24-33(59)15-20-65-21-16-46)42(61)52-35(8-5-17-49-43(48)62)38(60)23-29-9-11-30(12-10-29)26-66-45(64)56(32-6-4-7-32)18-19-58-37-14-13-31(22-36(37)54-55-58)25-57-41-39(53-44(57)63)40(47)50-28(3)51-41/h9-14,22,27,32,34-35H,4-8,15-21,23-26,46H2,1-3H3,(H,52,61)(H,53,63)(H2,47,50,51)(H3,48,49,62)/t34-,35-/m0/s1.

What are the key properties of [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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-aminoethoxy)-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 912.07 g/mol, XLogP of 2.64, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-3-[[(2S)-6-(2-aminoethoxy)-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 147461989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).