methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate

C42H50F2N4O11 — CID 160879079

IUPACmethyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate
SMILESCOC(=O)CC(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)CC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C42H50F2N4O11/c1-22(2)37(32(49)17-24(5)40(54)46-31(20-36(53)58-7)34(51)21-59-39-27(43)12-10-13-28(39)44)47-41(55)26(19-35(52)57-6)18-33(50)38(23(3)4)48-42(56)30-16-15-25-11-8-9-14-29(25)45-30/h8-16,22-24,26,31,37-38H,17-21H2,1-7H3,(H,46,54)(H,47,55)(H,48,56)/t24-,26+,31?,37+,38+/m1/s1
InChIKeySMUIZFYMUXAANL-ZJIOTVGQSA-N
MW824.87 g/mol
LogP3.84
Rot. Bonds22

About methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate

methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate (PubChem CID 160879079) has the molecular formula C42H50F2N4O11 and a molecular weight of 824.87 g/mol. Its IUPAC name is methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate.

Molecular Properties

Compound Namemethyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate
PubChem CID160879079
Molecular FormulaC42H50F2N4O11
Molecular Weight824.87 g/mol
Exact Mass824.34
IUPAC Namemethyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate
SMILESCOC(=O)CC(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)CC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C42H50F2N4O11/c1-22(2)37(32(49)17-24(5)40(54)46-31(20-36(53)58-7)34(51)21-59-39-27(43)12-10-13-28(39)44)47-41(55)26(19-35(52)57-6)18-33(50)38(23(3)4)48-42(56)30-16-15-25-11-8-9-14-29(25)45-30/h8-16,22-24,26,31,37-38H,17-21H2,1-7H3,(H,46,54)(H,47,55)(H,48,56)/t24-,26+,31?,37+,38+/m1/s1
InChIKeySMUIZFYMUXAANL-ZJIOTVGQSA-N
XLogP3.84
TPSA213.23 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate with MolForge

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Related Compounds

methyl (4S)-5-[[(2S)-1-[[(3S)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(quinoline-2-carbonylamino)propanoyl]amino]pentanoate
CID 25108759
(4S)-5-[[(2S,3S)-1-[[(3R)-5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 68878516
(4S)-5-[[1-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(quinoline-2-carbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 68878514
4-[[(2S)-1-[[1-[[(3S)-1-(2,6-difluorophenoxy)-2,5-dioxopentan-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 142553412
methyl (3S)-7-(2,6-difluorophenoxy)-3-[2-[[(2S)-2-[[4-methoxy-2-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoylamino]-5,5,7-trimethyl-4-oxooctanoate
CID 143128550
4-[[(2S)-1-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl-[(3S)-3,5,5-trimethylhexyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 167216639
methyl (3S,6S)-6-[[(2S,5S)-7-(2,6-difluorophenoxy)-5-(2-methoxy-2-oxoethyl)-3,6-dioxoheptan-2-yl]carbamoyl]-7-methyl-4-oxo-3-[[(2S)-4-oxo-2-propan-2-ylpentanoyl]amino]octanoate
CID 162211891
(3S)-4-[[(2S)-1-[(3R)-2-[[carboxymethyl-[2-(2,6-difluorophenoxy)acetyl]amino]carbamoyl]-3-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 164836330
3-methyl-2-(quinoline-2-carbonylamino)pentanoic acid
CID 16795877
methyl (3S)-3-[[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 126729026
4-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-oxobutanoic acid
CID 138523405
N-[(2S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 88968167

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate?
The IUPAC name of methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate (CID 160879079) is methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate.
What is the SMILES notation for methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate?
The canonical SMILES for methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate is COC(=O)CC(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)OC)CC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)C)C(C)C)C(=O)COc1c(F)cccc1F.
What is the InChIKey of methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate?
The InChIKey is SMUIZFYMUXAANL-ZJIOTVGQSA-N. The full InChI is InChI=1S/C42H50F2N4O11/c1-22(2)37(32(49)17-24(5)40(54)46-31(20-36(53)58-7)34(51)21-59-39-27(43)12-10-13-28(39)44)47-41(55)26(19-35(52)57-6)18-33(50)38(23(3)4)48-42(56)30-16-15-25-11-8-9-14-29(25)45-30/h8-16,22-24,26,31,37-38H,17-21H2,1-7H3,(H,46,54)(H,47,55)(H,48,56)/t24-,26+,31?,37+,38+/m1/s1.
What are the key properties of methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate?
methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate has a molecular weight of 824.87 g/mol, XLogP of 3.84, 22 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6S)-3-[[(3S,6R)-7-[[5-(2,6-difluorophenoxy)-1-methoxy-1,4-dioxopentan-3-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]carbamoyl]-7-methyl-5-oxo-6-(quinoline-2-carbonylamino)octanoate is sourced from PubChem (CID 160879079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).