[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

C47H63N13O8 — CID 155175037

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CC)C(C)C)cc5)C5CCC5)n4)cc3)c2n1
InChIInChI=1S/C47H63N13O8/c1-5-7-26-67-45-55-40(48)39-41(56-45)60(46(65)54-39)27-30-13-17-32(18-14-30)35-21-23-58(57-35)24-25-59(34-10-8-11-34)47(66)68-28-31-15-19-33(20-16-31)51-42(62)36(12-9-22-50-44(49)64)52-43(63)38(29(3)4)53-37(61)6-2/h13-21,23,29,34,36,38H,5-12,22,24-28H2,1-4H3,(H,51,62)(H,52,63)(H,53,61)(H,54,65)(H2,48,55,56)(H3,49,50,64)/t36-,38?/m0/s1
InChIKeyQFNVLMCCVRAKBQ-FOCZVASCSA-N
MW938.10 g/mol
LogP4.41
Rot. Bonds24

About [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (PubChem CID 155175037) has the molecular formula C47H63N13O8 and a molecular weight of 938.10 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
PubChem CID155175037
Molecular FormulaC47H63N13O8
Molecular Weight938.10 g/mol
Exact Mass937.49
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CC)C(C)C)cc5)C5CCC5)n4)cc3)c2n1
InChIInChI=1S/C47H63N13O8/c1-5-7-26-67-45-55-40(48)39-41(56-45)60(46(65)54-39)27-30-13-17-32(18-14-30)35-21-23-58(57-35)24-25-59(34-10-8-11-34)47(66)68-28-31-15-19-33(20-16-31)51-42(62)36(12-9-22-50-44(49)64)52-43(63)38(29(3)4)53-37(61)6-2/h13-21,23,29,34,36,38H,5-12,22,24-28H2,1-4H3,(H,51,62)(H,52,63)(H,53,61)(H,54,65)(H2,48,55,56)(H3,49,50,64)/t36-,38?/m0/s1
InChIKeyQFNVLMCCVRAKBQ-FOCZVASCSA-N
XLogP4.41
TPSA288.60 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.10
LogP ≤ 54.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate (CID 155175037) is [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(-c4ccn(CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CC)C(C)C)cc5)C5CCC5)n4)cc3)c2n1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
The InChIKey is QFNVLMCCVRAKBQ-FOCZVASCSA-N. The full InChI is InChI=1S/C47H63N13O8/c1-5-7-26-67-45-55-40(48)39-41(56-45)60(46(65)54-39)27-30-13-17-32(18-14-30)35-21-23-58(57-35)24-25-59(34-10-8-11-34)47(66)68-28-31-15-19-33(20-16-31)51-42(62)36(12-9-22-50-44(49)64)52-43(63)38(29(3)4)53-37(61)6-2/h13-21,23,29,34,36,38H,5-12,22,24-28H2,1-4H3,(H,51,62)(H,52,63)(H,53,61)(H,54,65)(H2,48,55,56)(H3,49,50,64)/t36-,38?/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate?
[4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 938.10 g/mol, XLogP of 4.41, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[3-methyl-2-(propanoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[3-[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]pyrazol-1-yl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 155175037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).