[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

C58H77N11O8 — CID 157289173

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
SMILESCCCCc1nc2c(C)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCn3cc(CCC(=O)CC(C)(C)C)nn3)C(C)C)cc2)cc1
InChIInChI=1S/C58H77N11O8/c1-8-9-16-50-64-53-39(4)62-48-15-11-10-14-47(48)54(53)69(50)35-41-19-17-40(18-20-41)34-61-57(75)77-37-42-21-23-44(24-22-42)63-55(73)43(13-12-28-60-56(59)74)32-49(71)52(38(2)3)65-51(72)27-30-76-31-29-68-36-45(66-67-68)25-26-46(70)33-58(5,6)7/h10-11,14-15,17-24,36,38,43,52H,8-9,12-13,16,25-35,37H2,1-7H3,(H,61,75)(H,63,73)(H,65,72)(H3,59,60,74)/t43-,52+/m1/s1
InChIKeyBAPDCJBSACFLAX-LBDNRBHXSA-N
MW1056.32 g/mol
LogP8.45
Rot. Bonds30

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (PubChem CID 157289173) has the molecular formula C58H77N11O8 and a molecular weight of 1056.32 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
PubChem CID157289173
Molecular FormulaC58H77N11O8
Molecular Weight1056.32 g/mol
Exact Mass1055.60
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
SMILESCCCCc1nc2c(C)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCn3cc(CCC(=O)CC(C)(C)C)nn3)C(C)C)cc2)cc1
InChIInChI=1S/C58H77N11O8/c1-8-9-16-50-64-53-39(4)62-48-15-11-10-14-47(48)54(53)69(50)35-41-19-17-40(18-20-41)34-61-57(75)77-37-42-21-23-44(24-22-42)63-55(73)43(13-12-28-60-56(59)74)32-49(71)52(38(2)3)65-51(72)27-30-76-31-29-68-36-45(66-67-68)25-26-46(70)33-58(5,6)7/h10-11,14-15,17-24,36,38,43,52H,8-9,12-13,16,25-35,37H2,1-7H3,(H,61,75)(H,63,73)(H,65,72)(H3,59,60,74)/t43-,52+/m1/s1
InChIKeyBAPDCJBSACFLAX-LBDNRBHXSA-N
XLogP8.45
TPSA256.44 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.32
LogP ≤ 58.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

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[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-2-cyclohexyl-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
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[(R)-1-(1-{(R)-2-Benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-ethylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
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[(R)-1-(5-Amino-1-{(R)-2-benzyloxy-1-[(R)-1-((S)-1-carbamoyl-ethylcarbamoyl)-2-(1H-indol-3-yl)-ethylcarbamoyl]-ethylcarbamoyl}-pentylcarbamoyl)-2-(1H-imidazol-4-yl)-ethyl]-carbamic acid benzyl ester
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US10730832, Example 47
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US11566007, Example A208
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[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate
CID 158517432
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]carbamate
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[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(5-methyl-4-oxohexanoyl)amino]butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(1S)-1-(4-fluorophenyl)-1-[2-[2-[[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]ethylamino]pyrimidin-5-yl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (CID 157289173) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is CCCCc1nc2c(C)nc3ccccc3c2n1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCn3cc(CCC(=O)CC(C)(C)C)nn3)C(C)C)cc2)cc1.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?
The InChIKey is BAPDCJBSACFLAX-LBDNRBHXSA-N. The full InChI is InChI=1S/C58H77N11O8/c1-8-9-16-50-64-53-39(4)62-48-15-11-10-14-47(48)54(53)69(50)35-41-19-17-40(18-20-41)34-61-57(75)77-37-42-21-23-44(24-22-42)63-55(73)43(13-12-28-60-56(59)74)32-49(71)52(38(2)3)65-51(72)27-30-76-31-29-68-36-45(66-67-68)25-26-46(70)33-58(5,6)7/h10-11,14-15,17-24,36,38,43,52H,8-9,12-13,16,25-35,37H2,1-7H3,(H,61,75)(H,63,73)(H,65,72)(H3,59,60,74)/t43-,52+/m1/s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate has a molecular weight of 1056.32 g/mol, XLogP of 8.45, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[4-(5,5-dimethyl-3-oxohexyl)triazol-1-yl]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[4-[(2-butyl-4-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 157289173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).