[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate

C53H70N12O13 — CID 166923151

IUPAC[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCN/C(=C(\N)c1ccc2ncc(OCCNC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2c1)c1cccc(C)n1
InChIInChI=1S/C53H70N12O13/c1-34(2)48(64-43(66)18-22-73-25-27-75-29-30-76-28-26-74-24-21-65-45(67)16-17-46(65)68)51(70)63-41(9-6-19-57-52(55)71)50(69)61-38-13-10-36(11-14-38)33-78-53(72)58-20-23-77-44-32-59-39-15-12-37(31-42(39)62-44)47(54)49(56-4)40-8-5-7-35(3)60-40/h5,7-8,10-17,31-32,34,41,48,56H,6,9,18-30,33,54H2,1-4H3,(H,58,72)(H,61,69)(H,63,70)(H,64,66)(H3,55,57,71)/b49-47-/t41?,48-/m0/s1
InChIKeyXZLFVHILFWXNTI-MLZQXZBFSA-N
MW1083.21 g/mol
LogP2.04
Rot. Bonds34

About [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate

[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate (PubChem CID 166923151) has the molecular formula C53H70N12O13 and a molecular weight of 1083.21 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate
PubChem CID166923151
Molecular FormulaC53H70N12O13
Molecular Weight1083.21 g/mol
Exact Mass1082.52
IUPAC Name[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate
SMILESCN/C(=C(\N)c1ccc2ncc(OCCNC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2c1)c1cccc(C)n1
InChIInChI=1S/C53H70N12O13/c1-34(2)48(64-43(66)18-22-73-25-27-75-29-30-76-28-26-74-24-21-65-45(67)16-17-46(65)68)51(70)63-41(9-6-19-57-52(55)71)50(69)61-38-13-10-36(11-14-38)33-78-53(72)58-20-23-77-44-32-59-39-15-12-37(31-42(39)62-44)47(54)49(56-4)40-8-5-7-35(3)60-40/h5,7-8,10-17,31-32,34,41,48,56H,6,9,18-30,33,54H2,1-4H3,(H,58,72)(H,61,69)(H,63,70)(H,64,66)(H3,55,57,71)/b49-47-/t41?,48-/m0/s1
InChIKeyXZLFVHILFWXNTI-MLZQXZBFSA-N
XLogP2.04
TPSA341.00 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.21
LogP ≤ 52.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate (CID 166923151) is [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate is CN/C(=C(\N)c1ccc2ncc(OCCNC(=O)OCc3ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2c1)c1cccc(C)n1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate?
The InChIKey is XZLFVHILFWXNTI-MLZQXZBFSA-N. The full InChI is InChI=1S/C53H70N12O13/c1-34(2)48(64-43(66)18-22-73-25-27-75-29-30-76-28-26-74-24-21-65-45(67)16-17-46(65)68)51(70)63-41(9-6-19-57-52(55)71)50(69)61-38-13-10-36(11-14-38)33-78-53(72)58-20-23-77-44-32-59-39-15-12-37(31-42(39)62-44)47(54)49(56-4)40-8-5-7-35(3)60-40/h5,7-8,10-17,31-32,34,41,48,56H,6,9,18-30,33,54H2,1-4H3,(H,58,72)(H,61,69)(H,63,70)(H,64,66)(H3,55,57,71)/b49-47-/t41?,48-/m0/s1.
What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate has a molecular weight of 1083.21 g/mol, XLogP of 2.04, 34 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[7-[(Z)-1-amino-2-(methylamino)-2-(6-methyl-2-pyridinyl)ethenyl]quinoxalin-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 166923151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).