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

C30H35FN8O22 — CID 56673391

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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)[C@H](CC(=O)O)NC(=O)Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C30H35FN8O22/c31-9-7-39(30(61)38-23(9)53)8-16(40)32-10(1-17(41)42)24(54)33-11(2-18(43)44)25(55)34-12(3-19(45)46)26(56)35-13(4-20(47)48)27(57)36-14(5-21(49)50)28(58)37-15(29(59)60)6-22(51)52/h7,10-15H,1-6,8H2,(H,32,40)(H,33,54)(H,34,55)(H,35,56)(H,36,57)(H,37,58)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)(H,38,53,61)/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyJCIPNZDJFBQQLS-LZXPERKUSA-N
MW878.64 g/mol
LogP-7.48
Rot. Bonds26

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 56673391) has the molecular formula C30H35FN8O22 and a molecular weight of 878.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID56673391
Molecular FormulaC30H35FN8O22
Molecular Weight878.64 g/mol
Exact Mass878.18
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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)[C@H](CC(=O)O)NC(=O)Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C30H35FN8O22/c31-9-7-39(30(61)38-23(9)53)8-16(40)32-10(1-17(41)42)24(54)33-11(2-18(43)44)25(55)34-12(3-19(45)46)26(56)35-13(4-20(47)48)27(57)36-14(5-21(49)50)28(58)37-15(29(59)60)6-22(51)52/h7,10-15H,1-6,8H2,(H,32,40)(H,33,54)(H,34,55)(H,35,56)(H,36,57)(H,37,58)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)(H,38,53,61)/t10-,11-,12-,13-,14-,15-/m0/s1
InChIKeyJCIPNZDJFBQQLS-LZXPERKUSA-N
XLogP-7.48
TPSA490.56 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.64
LogP ≤ 5-7.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 56673391) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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)[C@H](CC(=O)O)NC(=O)Cn1cc(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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is JCIPNZDJFBQQLS-LZXPERKUSA-N. The full InChI is InChI=1S/C30H35FN8O22/c31-9-7-39(30(61)38-23(9)53)8-16(40)32-10(1-17(41)42)24(54)33-11(2-18(43)44)25(55)34-12(3-19(45)46)26(56)35-13(4-20(47)48)27(57)36-14(5-21(49)50)28(58)37-15(29(59)60)6-22(51)52/h7,10-15H,1-6,8H2,(H,32,40)(H,33,54)(H,34,55)(H,35,56)(H,36,57)(H,37,58)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,59,60)(H,38,53,61)/t10-,11-,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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 878.64 g/mol, XLogP of -7.48, 26 rotatable bonds, 14 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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56673391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).