[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate

C57H79N13O10 — CID 138645138

IUPAC[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN(CC2CCC2)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc2)cc1
InChIInChI=1S/C57H79N13O10/c1-4-5-15-48-66-51-52(45-12-6-7-13-46(45)64-53(51)58)70(48)37-42-18-16-41(17-19-42)36-69(35-40-10-8-11-40)57(75)80-38-43-20-22-44(23-21-43)63-54(72)47(14-9-25-61-56(59)74)65-55(73)50(39(2)3)67-49(71)24-27-76-29-31-78-33-34-79-32-30-77-28-26-62-68-60/h6-7,12-13,16-23,39-40,47,50H,4-5,8-11,14-15,24-38H2,1-3H3,(H2,58,64)(H,63,72)(H,65,73)(H,67,71)(H3,59,61,74)/t47-,50-/m0/s1
InChIKeyIZWMFTVTPJCUBG-RUYBCWNZSA-N
MW1106.34 g/mol
LogP7.28
Rot. Bonds36

About [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate (PubChem CID 138645138) has the molecular formula C57H79N13O10 and a molecular weight of 1106.34 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate.

Molecular Properties

Compound Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate
PubChem CID138645138
Molecular FormulaC57H79N13O10
Molecular Weight1106.34 g/mol
Exact Mass1105.61
IUPAC Name[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate
SMILESCCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN(CC2CCC2)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc2)cc1
InChIInChI=1S/C57H79N13O10/c1-4-5-15-48-66-51-52(45-12-6-7-13-46(45)64-53(51)58)70(48)37-42-18-16-41(17-19-42)36-69(35-40-10-8-11-40)57(75)80-38-43-20-22-44(23-21-43)63-54(72)47(14-9-25-61-56(59)74)65-55(73)50(39(2)3)67-49(71)24-27-76-29-31-78-33-34-79-32-30-77-28-26-62-68-60/h6-7,12-13,16-23,39-40,47,50H,4-5,8-11,14-15,24-38H2,1-3H3,(H2,58,64)(H,63,72)(H,65,73)(H,67,71)(H3,59,61,74)/t47-,50-/m0/s1
InChIKeyIZWMFTVTPJCUBG-RUYBCWNZSA-N
XLogP7.28
TPSA314.37 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001106.34
LogP ≤ 57.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate?
The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate (CID 138645138) is [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate.
What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate?
The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN(CC2CCC2)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN=[N+]=[N-])C(C)C)cc2)cc1.
What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate?
The InChIKey is IZWMFTVTPJCUBG-RUYBCWNZSA-N. The full InChI is InChI=1S/C57H79N13O10/c1-4-5-15-48-66-51-52(45-12-6-7-13-46(45)64-53(51)58)70(48)37-42-18-16-41(17-19-42)36-69(35-40-10-8-11-40)57(75)80-38-43-20-22-44(23-21-43)63-54(72)47(14-9-25-61-56(59)74)65-55(73)50(39(2)3)67-49(71)24-27-76-29-31-78-33-34-79-32-30-77-28-26-62-68-60/h6-7,12-13,16-23,39-40,47,50H,4-5,8-11,14-15,24-38H2,1-3H3,(H2,58,64)(H,63,72)(H,65,73)(H,67,71)(H3,59,61,74)/t47-,50-/m0/s1.
What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate?
[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate has a molecular weight of 1106.34 g/mol, XLogP of 7.28, 36 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]-N-(cyclobutylmethyl)carbamate is sourced from PubChem (CID 138645138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).