(2S)-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]butanedioic acid

C25H29FN6O18 — CID 56673392

IUPAC(2S)-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]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)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C25H29FN6O18/c26-9-7-32(25(49)31-20(9)43)8-50-19(42)2-1-14(33)27-10(3-15(34)35)21(44)28-11(4-16(36)37)22(45)29-12(5-17(38)39)23(46)30-13(24(47)48)6-18(40)41/h7,10-13H,1-6,8H2,(H,27,33)(H,28,44)(H,29,45)(H,30,46)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,47,48)(H,31,43,49)/t10-,11-,12-,13-/m0/s1
InChIKeyNSQMMBKDRATIDG-CYDGBPFRSA-N
MW720.53 g/mol
LogP-5.12
Rot. Bonds21

About (2S)-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]butanedioic acid

(2S)-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]butanedioic acid (PubChem CID 56673392) has the molecular formula C25H29FN6O18 and a molecular weight of 720.53 g/mol. Its IUPAC name is (2S)-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]butanedioic acid.

Molecular Properties

Compound Name(2S)-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]butanedioic acid
PubChem CID56673392
Molecular FormulaC25H29FN6O18
Molecular Weight720.53 g/mol
Exact Mass720.15
IUPAC Name(2S)-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]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)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C25H29FN6O18/c26-9-7-32(25(49)31-20(9)43)8-50-19(42)2-1-14(33)27-10(3-15(34)35)21(44)28-11(4-16(36)37)22(45)29-12(5-17(38)39)23(46)30-13(24(47)48)6-18(40)41/h7,10-13H,1-6,8H2,(H,27,33)(H,28,44)(H,29,45)(H,30,46)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,47,48)(H,31,43,49)/t10-,11-,12-,13-/m0/s1
InChIKeyNSQMMBKDRATIDG-CYDGBPFRSA-N
XLogP-5.12
TPSA384.06 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.53
LogP ≤ 5-5.12
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze (2S)-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]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 56673392) is (2S)-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]butanedioic acid.
What is the SMILES notation for (2S)-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]butanedioic acid?
The canonical SMILES for (2S)-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]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)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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is NSQMMBKDRATIDG-CYDGBPFRSA-N. The full InChI is InChI=1S/C25H29FN6O18/c26-9-7-32(25(49)31-20(9)43)8-50-19(42)2-1-14(33)27-10(3-15(34)35)21(44)28-11(4-16(36)37)22(45)29-12(5-17(38)39)23(46)30-13(24(47)48)6-18(40)41/h7,10-13H,1-6,8H2,(H,27,33)(H,28,44)(H,29,45)(H,30,46)(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,47,48)(H,31,43,49)/t10-,11-,12-,13-/m0/s1.
What are the key properties of (2S)-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]butanedioic acid?
(2S)-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]butanedioic acid has a molecular weight of 720.53 g/mol, XLogP of -5.12, 21 rotatable bonds, 10 hydrogen bond donors, and 14 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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56673392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).