(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

C29H34FN7O21 — CID 56666470

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C29H34FN7O21/c30-10-8-37(29(57)36-23(10)50)9-58-22(49)2-1-16(38)31-11(3-17(39)40)24(51)32-12(4-18(41)42)25(52)33-13(5-19(43)44)26(53)34-14(6-20(45)46)27(54)35-15(28(55)56)7-21(47)48/h8,11-15H,1-7,9H2,(H,31,38)(H,32,51)(H,33,52)(H,34,53)(H,35,54)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,55,56)(H,36,50,57)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyKIDJEQLDNGSECC-YTFOTSKYSA-N
MW835.62 g/mol
LogP-6.16
Rot. Bonds25

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 56666470) has the molecular formula C29H34FN7O21 and a molecular weight of 835.62 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID56666470
Molecular FormulaC29H34FN7O21
Molecular Weight835.62 g/mol
Exact Mass835.18
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
SMILESO=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C29H34FN7O21/c30-10-8-37(29(57)36-23(10)50)9-58-22(49)2-1-16(38)31-11(3-17(39)40)24(51)32-12(4-18(41)42)25(52)33-13(5-19(43)44)26(53)34-14(6-20(45)46)27(54)35-15(28(55)56)7-21(47)48/h8,11-15H,1-7,9H2,(H,31,38)(H,32,51)(H,33,52)(H,34,53)(H,35,54)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,55,56)(H,36,50,57)/t11-,12-,13-,14-,15-/m0/s1
InChIKeyKIDJEQLDNGSECC-YTFOTSKYSA-N
XLogP-6.16
TPSA450.46 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.62
LogP ≤ 5-6.16
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 56666470) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is O=C(O)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is KIDJEQLDNGSECC-YTFOTSKYSA-N. The full InChI is InChI=1S/C29H34FN7O21/c30-10-8-37(29(57)36-23(10)50)9-58-22(49)2-1-16(38)31-11(3-17(39)40)24(51)32-12(4-18(41)42)25(52)33-13(5-19(43)44)26(53)34-14(6-20(45)46)27(54)35-15(28(55)56)7-21(47)48/h8,11-15H,1-7,9H2,(H,31,38)(H,32,51)(H,33,52)(H,34,53)(H,35,54)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,55,56)(H,36,50,57)/t11-,12-,13-,14-,15-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 835.62 g/mol, XLogP of -6.16, 25 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56666470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).