[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

C51H75N15O9 — CID 154964050

IUPAC[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)C(C)(C)COC(C)(C)CCN)C(C)C)cc3)C3CCC3)c2n1
InChIInChI=1S/C51H75N15O9/c1-8-9-26-73-47-60-41(53)40-42(61-47)65(48(71)59-40)28-33-17-20-38-37(27-33)62-63-66(38)25-24-64(35-12-10-13-35)49(72)74-29-32-15-18-34(19-16-32)56-43(67)36(14-11-23-55-46(54)70)57-44(68)39(31(2)3)58-45(69)50(4,5)30-75-51(6,7)21-22-52/h15-20,27,31,35-36,39H,8-14,21-26,28-30,52H2,1-7H3,(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H2,53,60,61)(H3,54,55,70)/t36-,39?/m0/s1
InChIKeyBJGMGOPPVXMGLB-XBNPSBKESA-N
MW1042.26 g/mol
LogP4.05
Rot. Bonds28

About [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate

[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 154964050) has the molecular formula C51H75N15O9 and a molecular weight of 1042.26 g/mol. Its IUPAC name is [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
PubChem CID154964050
Molecular FormulaC51H75N15O9
Molecular Weight1042.26 g/mol
Exact Mass1041.59
IUPAC Name[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)C(C)(C)COC(C)(C)CCN)C(C)C)cc3)C3CCC3)c2n1
InChIInChI=1S/C51H75N15O9/c1-8-9-26-73-47-60-41(53)40-42(61-47)65(48(71)59-40)28-33-17-20-38-37(27-33)62-63-66(38)25-24-64(35-12-10-13-35)49(72)74-29-32-15-18-34(19-16-32)56-43(67)36(14-11-23-55-46(54)70)57-44(68)39(31(2)3)58-45(69)50(4,5)30-75-51(6,7)21-22-52/h15-20,27,31,35-36,39H,8-14,21-26,28-30,52H2,1-7H3,(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H2,53,60,61)(H3,54,55,70)/t36-,39?/m0/s1
InChIKeyBJGMGOPPVXMGLB-XBNPSBKESA-N
XLogP4.05
TPSA336.74 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001042.26
LogP ≤ 54.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The IUPAC name of [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 154964050) is [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate.
What is the SMILES notation for [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The canonical SMILES for [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc4c(c3)nnn4CCN(C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)C(C)(C)COC(C)(C)CCN)C(C)C)cc3)C3CCC3)c2n1.
What is the InChIKey of [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The InChIKey is BJGMGOPPVXMGLB-XBNPSBKESA-N. The full InChI is InChI=1S/C51H75N15O9/c1-8-9-26-73-47-60-41(53)40-42(61-47)65(48(71)59-40)28-33-17-20-38-37(27-33)62-63-66(38)25-24-64(35-12-10-13-35)49(72)74-29-32-15-18-34(19-16-32)56-43(67)36(14-11-23-55-46(54)70)57-44(68)39(31(2)3)58-45(69)50(4,5)30-75-51(6,7)21-22-52/h15-20,27,31,35-36,39H,8-14,21-26,28-30,52H2,1-7H3,(H,56,67)(H,57,68)(H,58,69)(H,59,71)(H2,53,60,61)(H3,54,55,70)/t36-,39?/m0/s1.
What are the key properties of [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate?
[4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 1042.26 g/mol, XLogP of 4.05, 28 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[2-[[3-(4-amino-2-methylbutan-2-yl)oxy-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[5-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzotriazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 154964050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).