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

C63H77FN12O13 — CID 166923597

IUPAC[4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C63H77FN12O13/c1-41(2)57(75-54(77)22-27-84-29-31-86-33-34-87-32-30-85-28-25-76-55(78)20-21-56(76)79)61(81)72-52(13-8-24-66-62(65)82)60(80)71-47-17-14-43(15-18-47)40-89-63(83)67-23-4-5-26-88-49-36-45-35-44(16-19-50(45)69-38-49)58-59(51-12-6-9-42(3)70-51)74-53(73-58)39-68-48-11-7-10-46(64)37-48/h6-7,9-12,14-21,35-38,41,52,57,68H,4-5,8,13,22-34,39-40H2,1-3H3,(H,67,83)(H,71,80)(H,72,81)(H,73,74)(H,75,77)(H3,65,66,82)/t52-,57-/m0/s1
InChIKeyFFZXMNWQHDRFHM-BWYXFDSZSA-N
MW1229.38 g/mol
LogP6.23
Rot. Bonds38

About [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate

[4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (PubChem CID 166923597) has the molecular formula C63H77FN12O13 and a molecular weight of 1229.38 g/mol. Its IUPAC name is [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
PubChem CID166923597
Molecular FormulaC63H77FN12O13
Molecular Weight1229.38 g/mol
Exact Mass1228.57
IUPAC Name[4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate
SMILESCc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
InChIInChI=1S/C63H77FN12O13/c1-41(2)57(75-54(77)22-27-84-29-31-86-33-34-87-32-30-85-28-25-76-55(78)20-21-56(76)79)61(81)72-52(13-8-24-66-62(65)82)60(80)71-47-17-14-43(15-18-47)40-89-63(83)67-23-4-5-26-88-49-36-45-35-44(16-19-50(45)69-38-49)58-59(51-12-6-9-42(3)70-51)74-53(73-58)39-68-48-11-7-10-46(64)37-48/h6-7,9-12,14-21,35-38,41,52,57,68H,4-5,8,13,22-34,39-40H2,1-3H3,(H,67,83)(H,71,80)(H,72,81)(H,73,74)(H,75,77)(H3,65,66,82)/t52-,57-/m0/s1
InChIKeyFFZXMNWQHDRFHM-BWYXFDSZSA-N
XLogP6.23
TPSA330.77 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001229.38
LogP ≤ 56.23
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-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The IUPAC name of [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate (CID 166923597) is [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate.
What is the SMILES notation for [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The canonical SMILES for [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3ncc(OCCCCNC(=O)OCc4ccc(NC(=O)[C@H](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-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
The InChIKey is FFZXMNWQHDRFHM-BWYXFDSZSA-N. The full InChI is InChI=1S/C63H77FN12O13/c1-41(2)57(75-54(77)22-27-84-29-31-86-33-34-87-32-30-85-28-25-76-55(78)20-21-56(76)79)61(81)72-52(13-8-24-66-62(65)82)60(80)71-47-17-14-43(15-18-47)40-89-63(83)67-23-4-5-26-88-49-36-45-35-44(16-19-50(45)69-38-49)58-59(51-12-6-9-42(3)70-51)74-53(73-58)39-68-48-11-7-10-46(64)37-48/h6-7,9-12,14-21,35-38,41,52,57,68H,4-5,8,13,22-34,39-40H2,1-3H3,(H,67,83)(H,71,80)(H,72,81)(H,73,74)(H,75,77)(H3,65,66,82)/t52-,57-/m0/s1.
What are the key properties of [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate?
[4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate has a molecular weight of 1229.38 g/mol, XLogP of 6.23, 38 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-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-[(3-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxybutyl]carbamate is sourced from PubChem (CID 166923597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).