4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

C78H99F6N21O17 — CID 146512633

IUPAC4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCOCCOCC(COCCOCCN=[N+]=[N-])(COCCOCCN(N)/C=C(\N)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)COCCOCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C78H99F6N21O17/c1-45-63(48(4)100(7)66(45)72(109)94-53-10-13-57(79)60(82)32-53)69(106)75(112)90-35-51(85)38-103(88)17-21-116-25-29-120-42-78(41-119-28-24-115-20-16-93-98-87,43-121-30-26-117-22-18-104(89)39-52(86)36-91-76(113)70(107)64-46(2)67(101(8)49(64)5)73(110)95-54-11-14-58(80)61(83)33-54)44-122-31-27-118-23-19-105-40-56(97-99-105)37-92-77(114)71(108)65-47(3)68(102(9)50(65)6)74(111)96-55-12-15-59(81)62(84)34-55/h10-15,32-34,38-40H,16-31,35-37,41-44,85-86,88-89H2,1-9H3,(H,90,112)(H,91,113)(H,92,114)(H,94,109)(H,95,110)(H,96,111)/b51-38-,52-39-
InChIKeyBUNVVPUORHYQOO-WWCHDZPWSA-N
MW1716.77 g/mol
LogP4.61
Rot. Bonds52

About 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide

4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (PubChem CID 146512633) has the molecular formula C78H99F6N21O17 and a molecular weight of 1716.77 g/mol. Its IUPAC name is 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
PubChem CID146512633
Molecular FormulaC78H99F6N21O17
Molecular Weight1716.77 g/mol
Exact Mass1715.74
IUPAC Name4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide
SMILESCc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCOCCOCC(COCCOCCN=[N+]=[N-])(COCCOCCN(N)/C=C(\N)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)COCCOCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C78H99F6N21O17/c1-45-63(48(4)100(7)66(45)72(109)94-53-10-13-57(79)60(82)32-53)69(106)75(112)90-35-51(85)38-103(88)17-21-116-25-29-120-42-78(41-119-28-24-115-20-16-93-98-87,43-121-30-26-117-22-18-104(89)39-52(86)36-91-76(113)70(107)64-46(2)67(101(8)49(64)5)73(110)95-54-11-14-58(80)61(83)33-54)44-122-31-27-118-23-19-105-40-56(97-99-105)37-92-77(114)71(108)65-47(3)68(102(9)50(65)6)74(111)96-55-12-15-59(81)62(84)34-55/h10-15,32-34,38-40H,16-31,35-37,41-44,85-86,88-89H2,1-9H3,(H,90,112)(H,91,113)(H,92,114)(H,94,109)(H,95,110)(H,96,111)/b51-38-,52-39-
InChIKeyBUNVVPUORHYQOO-WWCHDZPWSA-N
XLogP4.61
TPSA504.47 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001716.77
LogP ≤ 54.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The IUPAC name of 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide (CID 146512633) is 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is Cc1c(C(=O)C(=O)NC/C(N)=C/N(N)CCOCCOCC(COCCOCCN=[N+]=[N-])(COCCOCCN(N)/C=C(\N)CNC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(F)c3)n(C)c2C)COCCOCCn2cc(CNC(=O)C(=O)c3c(C)c(C(=O)Nc4ccc(F)c(F)c4)n(C)c3C)nn2)c(C)n(C)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
The InChIKey is BUNVVPUORHYQOO-WWCHDZPWSA-N. The full InChI is InChI=1S/C78H99F6N21O17/c1-45-63(48(4)100(7)66(45)72(109)94-53-10-13-57(79)60(82)32-53)69(106)75(112)90-35-51(85)38-103(88)17-21-116-25-29-120-42-78(41-119-28-24-115-20-16-93-98-87,43-121-30-26-117-22-18-104(89)39-52(86)36-91-76(113)70(107)64-46(2)67(101(8)49(64)5)73(110)95-54-11-14-58(80)61(83)33-54)44-122-31-27-118-23-19-105-40-56(97-99-105)37-92-77(114)71(108)65-47(3)68(102(9)50(65)6)74(111)96-55-12-15-59(81)62(84)34-55/h10-15,32-34,38-40H,16-31,35-37,41-44,85-86,88-89H2,1-9H3,(H,90,112)(H,91,113)(H,92,114)(H,94,109)(H,95,110)(H,96,111)/b51-38-,52-39-.
What are the key properties of 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide?
4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide has a molecular weight of 1716.77 g/mol, XLogP of 4.61, 52 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[2-[2-[2,2-bis[2-[2-[amino-[(Z)-2-amino-3-[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]prop-1-enyl]amino]ethoxy]ethoxymethyl]-3-[2-(2-azidoethoxy)ethoxy]propoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,3,5-trimethylpyrrole-2-carboxamide is sourced from PubChem (CID 146512633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).