3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid

C62H71F3N12O15 — CID 166923227

IUPAC3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4nc(CNc5cc(C(=O)O)ccc5F)[nH]c4-c4cccc(C(F)F)n4)cc3c2)cc1
InChIInChI=1S/C62H71F3N12O15/c1-37(2)54(76-51(78)18-22-87-25-27-89-29-30-90-28-26-88-24-21-77-52(79)16-17-53(77)80)59(82)73-48(7-4-19-67-61(66)85)58(81)71-42-12-8-38(9-13-42)36-92-62(86)68-20-23-91-43-32-41-31-39(11-15-45(41)69-34-43)55-56(46-5-3-6-47(72-46)57(64)65)75-50(74-55)35-70-49-33-40(60(83)84)10-14-44(49)63/h3,5-6,8-17,31-34,37,48,54,57,70H,4,7,18-30,35-36H2,1-2H3,(H,68,86)(H,71,81)(H,73,82)(H,74,75)(H,76,78)(H,83,84)(H3,66,67,85)/t48?,54-/m0/s1
InChIKeyKMGIRVHXUKIDDO-GOHQRXOPSA-N
MW1281.31 g/mol
LogP5.77
Rot. Bonds38

About 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid

3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid (PubChem CID 166923227) has the molecular formula C62H71F3N12O15 and a molecular weight of 1281.31 g/mol. Its IUPAC name is 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid
PubChem CID166923227
Molecular FormulaC62H71F3N12O15
Molecular Weight1281.31 g/mol
Exact Mass1280.51
IUPAC Name3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4nc(CNc5cc(C(=O)O)ccc5F)[nH]c4-c4cccc(C(F)F)n4)cc3c2)cc1
InChIInChI=1S/C62H71F3N12O15/c1-37(2)54(76-51(78)18-22-87-25-27-89-29-30-90-28-26-88-24-21-77-52(79)16-17-53(77)80)59(82)73-48(7-4-19-67-61(66)85)58(81)71-42-12-8-38(9-13-42)36-92-62(86)68-20-23-91-43-32-41-31-39(11-15-45(41)69-34-43)55-56(46-5-3-6-47(72-46)57(64)65)75-50(74-55)35-70-49-33-40(60(83)84)10-14-44(49)63/h3,5-6,8-17,31-34,37,48,54,57,70H,4,7,18-30,35-36H2,1-2H3,(H,68,86)(H,71,81)(H,73,82)(H,74,75)(H,76,78)(H,83,84)(H3,66,67,85)/t48?,54-/m0/s1
InChIKeyKMGIRVHXUKIDDO-GOHQRXOPSA-N
XLogP5.77
TPSA368.07 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001281.31
LogP ≤ 55.77
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid (CID 166923227) is 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid is CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4nc(CNc5cc(C(=O)O)ccc5F)[nH]c4-c4cccc(C(F)F)n4)cc3c2)cc1.
What is the InChIKey of 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid?
The InChIKey is KMGIRVHXUKIDDO-GOHQRXOPSA-N. The full InChI is InChI=1S/C62H71F3N12O15/c1-37(2)54(76-51(78)18-22-87-25-27-89-29-30-90-28-26-88-24-21-77-52(79)16-17-53(77)80)59(82)73-48(7-4-19-67-61(66)85)58(81)71-42-12-8-38(9-13-42)36-92-62(86)68-20-23-91-43-32-41-31-39(11-15-45(41)69-34-43)55-56(46-5-3-6-47(72-46)57(64)65)75-50(74-55)35-70-49-33-40(60(83)84)10-14-44(49)63/h3,5-6,8-17,31-34,37,48,54,57,70H,4,7,18-30,35-36H2,1-2H3,(H,68,86)(H,71,81)(H,73,82)(H,74,75)(H,76,78)(H,83,84)(H3,66,67,85)/t48?,54-/m0/s1.
What are the key properties of 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid?
3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid has a molecular weight of 1281.31 g/mol, XLogP of 5.77, 38 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[2-[[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]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-[6-(difluoromethyl)-2-pyridinyl]-1H-imidazol-2-yl]methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 166923227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).