(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

C37H43F2N5O11 — CID 68878514

IUPAC(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
SMILESCOC(=O)CC(NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)C(C)O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C37H43F2N5O11/c1-19(2)16-28(43-34(50)25-13-12-21-8-5-6-11-24(21)40-25)36(52)41-26(14-15-30(47)48)35(51)44-32(20(3)45)37(53)42-27(17-31(49)54-4)29(46)18-55-33-22(38)9-7-10-23(33)39/h5-13,19-20,26-28,32,45H,14-18H2,1-4H3,(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,47,48)/t20?,26-,27?,28-,32?/m0/s1
InChIKeyYVAUAZHJNPLONF-OQZIADKCSA-N
MW771.77 g/mol
LogP1.57
Rot. Bonds20

About (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

(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 (PubChem CID 68878514) has the molecular formula C37H43F2N5O11 and a molecular weight of 771.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68878514
Molecular FormulaC37H43F2N5O11
Molecular Weight771.77 g/mol
Exact Mass771.29
IUPAC Name(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
SMILESCOC(=O)CC(NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)C(C)O)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C37H43F2N5O11/c1-19(2)16-28(43-34(50)25-13-12-21-8-5-6-11-24(21)40-25)36(52)41-26(14-15-30(47)48)35(51)44-32(20(3)45)37(53)42-27(17-31(49)54-4)29(46)18-55-33-22(38)9-7-10-23(33)39/h5-13,19-20,26-28,32,45H,14-18H2,1-4H3,(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,47,48)/t20?,26-,27?,28-,32?/m0/s1
InChIKeyYVAUAZHJNPLONF-OQZIADKCSA-N
XLogP1.57
TPSA239.42 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.77
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)CC(NC(=O)C(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc2ccccc2n1)C(C)O)C(=O)COc1c(F)cccc1F.
What is the InChIKey of (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?
The InChIKey is YVAUAZHJNPLONF-OQZIADKCSA-N. The full InChI is InChI=1S/C37H43F2N5O11/c1-19(2)16-28(43-34(50)25-13-12-21-8-5-6-11-24(21)40-25)36(52)41-26(14-15-30(47)48)35(51)44-32(20(3)45)37(53)42-27(17-31(49)54-4)29(46)18-55-33-22(38)9-7-10-23(33)39/h5-13,19-20,26-28,32,45H,14-18H2,1-4H3,(H,41,52)(H,42,53)(H,43,50)(H,44,51)(H,47,48)/t20?,26-,27?,28-,32?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 771.77 g/mol, XLogP of 1.57, 20 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68878514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).