[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate

C48H61FN10O9 — CID 138483487

IUPAC[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate
SMILESCCn1cc(C=O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)Cn5cc(C(NC(=O)[C@@H](CC(C)C)NC(=O)CCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21
InChIInChI=1S/C48H61FN10O9/c1-6-55-25-33(28-60)46(65)35-23-36(49)40(24-39(35)55)56-18-20-57(21-19-56)48(67)68-29-32-11-13-34(14-12-32)50-42(62)27-58-26-38(53-54-58)45(31(4)5)52-47(66)37(22-30(2)3)51-41(61)10-8-7-9-17-59-43(63)15-16-44(59)64/h11-14,23-26,28,30-31,37,45H,6-10,15-22,27,29H2,1-5H3,(H,50,62)(H,51,61)(H,52,66)/t37-,45?/m1/s1
InChIKeyAAMLDGSQIABLBP-TVPBMERNSA-N
MW941.07 g/mol
LogP4.72
Rot. Bonds21

About [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate

[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate (PubChem CID 138483487) has the molecular formula C48H61FN10O9 and a molecular weight of 941.07 g/mol. Its IUPAC name is [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate
PubChem CID138483487
Molecular FormulaC48H61FN10O9
Molecular Weight941.07 g/mol
Exact Mass940.46
IUPAC Name[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate
SMILESCCn1cc(C=O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)Cn5cc(C(NC(=O)[C@@H](CC(C)C)NC(=O)CCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21
InChIInChI=1S/C48H61FN10O9/c1-6-55-25-33(28-60)46(65)35-23-36(49)40(24-39(35)55)56-18-20-57(21-19-56)48(67)68-29-32-11-13-34(14-12-32)50-42(62)27-58-26-38(53-54-58)45(31(4)5)52-47(66)37(22-30(2)3)51-41(61)10-8-7-9-17-59-43(63)15-16-44(59)64/h11-14,23-26,28,30-31,37,45H,6-10,15-22,27,29H2,1-5H3,(H,50,62)(H,51,61)(H,52,66)/t37-,45?/m1/s1
InChIKeyAAMLDGSQIABLBP-TVPBMERNSA-N
XLogP4.72
TPSA227.24 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.07
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate?
The IUPAC name of [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate (CID 138483487) is [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate is CCn1cc(C=O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)Cn5cc(C(NC(=O)[C@@H](CC(C)C)NC(=O)CCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21.
What is the InChIKey of [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate?
The InChIKey is AAMLDGSQIABLBP-TVPBMERNSA-N. The full InChI is InChI=1S/C48H61FN10O9/c1-6-55-25-33(28-60)46(65)35-23-36(49)40(24-39(35)55)56-18-20-57(21-19-56)48(67)68-29-32-11-13-34(14-12-32)50-42(62)27-58-26-38(53-54-58)45(31(4)5)52-47(66)37(22-30(2)3)51-41(61)10-8-7-9-17-59-43(63)15-16-44(59)64/h11-14,23-26,28,30-31,37,45H,6-10,15-22,27,29H2,1-5H3,(H,50,62)(H,51,61)(H,52,66)/t37-,45?/m1/s1.
What are the key properties of [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate?
[4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate has a molecular weight of 941.07 g/mol, XLogP of 4.72, 21 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-[1-[[(2R)-2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-methylpentanoyl]amino]-2-methylpropyl]triazol-1-yl]acetyl]amino]phenyl]methyl 4-(1-ethyl-6-fluoro-3-formyl-4-oxoquinolin-7-yl)piperazine-1-carboxylate is sourced from PubChem (CID 138483487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).