[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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

C63H76F2N12O13 — CID 166923430

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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C63H76F2N12O13/c1-40(2)57(76-53(78)22-27-85-29-31-87-33-34-88-32-30-86-28-25-77-54(79)20-21-55(77)80)61(82)73-51(13-8-24-67-62(66)83)60(81)72-45-17-14-42(15-18-45)39-90-63(84)68-23-4-5-26-89-46-36-44-35-43(16-19-48(44)69-37-46)58-59(50-12-6-9-41(3)71-50)75-52(74-58)38-70-49-11-7-10-47(64)56(49)65/h6-7,9-12,14-21,35-37,40,51,57,70H,4-5,8,13,22-34,38-39H2,1-3H3,(H,68,84)(H,72,81)(H,73,82)(H,74,75)(H,76,78)(H3,66,67,83)/t51?,57-/m0/s1
InChIKeyTXXLRYMFWYXFNW-HRPKEQNUSA-N
MW1247.37 g/mol
LogP6.37
Rot. Bonds38

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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (PubChem CID 166923430) has the molecular formula C63H76F2N12O13 and a molecular weight of 1247.37 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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
PubChem CID166923430
Molecular FormulaC63H76F2N12O13
Molecular Weight1247.37 g/mol
Exact Mass1246.56
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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C63H76F2N12O13/c1-40(2)57(76-53(78)22-27-85-29-31-87-33-34-88-32-30-86-28-25-77-54(79)20-21-55(77)80)61(82)73-51(13-8-24-67-62(66)83)60(81)72-45-17-14-42(15-18-45)39-90-63(84)68-23-4-5-26-89-46-36-44-35-43(16-19-48(44)69-37-46)58-59(50-12-6-9-41(3)71-50)75-52(74-58)38-70-49-11-7-10-47(64)56(49)65/h6-7,9-12,14-21,35-37,40,51,57,70H,4-5,8,13,22-34,38-39H2,1-3H3,(H,68,84)(H,72,81)(H,73,82)(H,74,75)(H,76,78)(H3,66,67,83)/t51?,57-/m0/s1
InChIKeyTXXLRYMFWYXFNW-HRPKEQNUSA-N
XLogP6.37
TPSA330.77 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001247.37
LogP ≤ 56.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (CID 166923430) 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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is Cc1cccc(-c2[nH]c(CNc3cccc(F)c3F)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The InChIKey is TXXLRYMFWYXFNW-HRPKEQNUSA-N. The full InChI is InChI=1S/C63H76F2N12O13/c1-40(2)57(76-53(78)22-27-85-29-31-87-33-34-88-32-30-86-28-25-77-54(79)20-21-55(77)80)61(82)73-51(13-8-24-67-62(66)83)60(81)72-45-17-14-42(15-18-45)39-90-63(84)68-23-4-5-26-89-46-36-44-35-43(16-19-48(44)69-37-46)58-59(50-12-6-9-41(3)71-50)75-52(74-58)38-70-49-11-7-10-47(64)56(49)65/h6-7,9-12,14-21,35-37,40,51,57,70H,4-5,8,13,22-34,38-39H2,1-3H3,(H,68,84)(H,72,81)(H,73,82)(H,74,75)(H,76,78)(H3,66,67,83)/t51?,57-/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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate has a molecular weight of 1247.37 g/mol, XLogP of 6.37, 38 rotatable bonds, 8 hydrogen bond donors, and 17 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-[4-[6-[2-[(2,3-difluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is sourced from PubChem (CID 166923430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).