[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate

C61H71FN12O9 — CID 166923427

IUPAC[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3c2)n1
InChIInChI=1S/C61H71FN12O9/c1-38(2)55(72-52(75)16-5-4-8-29-74-53(76)23-24-54(74)77)59(79)69-50(15-10-28-64-60(63)80)58(78)68-44-20-17-41(18-21-44)37-83-61(81)73-30-25-40(26-31-73)27-32-82-45-34-43-33-42(19-22-47(43)65-35-45)56-57(49-14-9-11-39(3)67-49)71-51(70-56)36-66-48-13-7-6-12-46(48)62/h6-7,9,11-14,17-24,33-35,38,40,50,55,66H,4-5,8,10,15-16,25-32,36-37H2,1-3H3,(H,68,78)(H,69,79)(H,70,71)(H,72,75)(H3,63,64,80)/t50-,55-/m0/s1
InChIKeyXKTQBQAEZVLPNV-ANHJSVPISA-N
MW1135.31 g/mol
LogP8.06
Rot. Bonds27

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate (PubChem CID 166923427) has the molecular formula C61H71FN12O9 and a molecular weight of 1135.31 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate
PubChem CID166923427
Molecular FormulaC61H71FN12O9
Molecular Weight1135.31 g/mol
Exact Mass1134.55
IUPAC Name[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3c2)n1
InChIInChI=1S/C61H71FN12O9/c1-38(2)55(72-52(75)16-5-4-8-29-74-53(76)23-24-54(74)77)59(79)69-50(15-10-28-64-60(63)80)58(78)68-44-20-17-41(18-21-44)37-83-61(81)73-30-25-40(26-31-73)27-32-82-45-34-43-33-42(19-22-47(43)65-35-45)56-57(49-14-9-11-39(3)67-49)71-51(70-56)36-66-48-13-7-6-12-46(48)62/h6-7,9,11-14,17-24,33-35,38,40,50,55,66H,4-5,8,10,15-16,25-32,36-37H2,1-3H3,(H,68,78)(H,69,79)(H,70,71)(H,72,75)(H3,63,64,80)/t50-,55-/m0/s1
InChIKeyXKTQBQAEZVLPNV-ANHJSVPISA-N
XLogP8.06
TPSA285.06 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001135.31
LogP ≤ 58.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate?
The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate (CID 166923427) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate?
The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate is Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncc(OCCC4CCN(C(=O)OCc5ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN6C(=O)C=CC6=O)C(C)C)cc5)CC4)cc3c2)n1.
What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate?
The InChIKey is XKTQBQAEZVLPNV-ANHJSVPISA-N. The full InChI is InChI=1S/C61H71FN12O9/c1-38(2)55(72-52(75)16-5-4-8-29-74-53(76)23-24-54(74)77)59(79)69-50(15-10-28-64-60(63)80)58(78)68-44-20-17-41(18-21-44)37-83-61(81)73-30-25-40(26-31-73)27-32-82-45-34-43-33-42(19-22-47(43)65-35-45)56-57(49-14-9-11-39(3)67-49)71-51(70-56)36-66-48-13-7-6-12-46(48)62/h6-7,9,11-14,17-24,33-35,38,40,50,55,66H,4-5,8,10,15-16,25-32,36-37H2,1-3H3,(H,68,78)(H,69,79)(H,70,71)(H,72,75)(H3,63,64,80)/t50-,55-/m0/s1.
What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate?
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate has a molecular weight of 1135.31 g/mol, XLogP of 8.06, 27 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 4-[2-[6-[2-[(2-fluoroanilino)methyl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]oxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 166923427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).