(2S)-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]butanedioic acid

C26H30FN7O19 — CID 56666469

IUPAC(2S)-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]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)Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C26H30FN7O19/c27-8-6-34(26(53)33-20(8)46)7-14(35)28-9(1-15(36)37)21(47)29-10(2-16(38)39)22(48)30-11(3-17(40)41)23(49)31-12(4-18(42)43)24(50)32-13(25(51)52)5-19(44)45/h6,9-13H,1-5,7H2,(H,28,35)(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,51,52)(H,33,46,53)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyNDVNFCFOSKXOLL-VLJOUNFMSA-N
MW763.55 g/mol
LogP-6.44
Rot. Bonds22

About (2S)-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]butanedioic acid

(2S)-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]butanedioic acid (PubChem CID 56666469) has the molecular formula C26H30FN7O19 and a molecular weight of 763.55 g/mol. Its IUPAC name is (2S)-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]butanedioic acid.

Molecular Properties

Compound Name(2S)-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]butanedioic acid
PubChem CID56666469
Molecular FormulaC26H30FN7O19
Molecular Weight763.55 g/mol
Exact Mass763.16
IUPAC Name(2S)-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]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)Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C26H30FN7O19/c27-8-6-34(26(53)33-20(8)46)7-14(35)28-9(1-15(36)37)21(47)29-10(2-16(38)39)22(48)30-11(3-17(40)41)23(49)31-12(4-18(42)43)24(50)32-13(25(51)52)5-19(44)45/h6,9-13H,1-5,7H2,(H,28,35)(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,51,52)(H,33,46,53)/t9-,10-,11-,12-,13-/m0/s1
InChIKeyNDVNFCFOSKXOLL-VLJOUNFMSA-N
XLogP-6.44
TPSA424.16 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.55
LogP ≤ 5-6.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Analyze (2S)-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]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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 56666469) is (2S)-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]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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]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)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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is NDVNFCFOSKXOLL-VLJOUNFMSA-N. The full InChI is InChI=1S/C26H30FN7O19/c27-8-6-34(26(53)33-20(8)46)7-14(35)28-9(1-15(36)37)21(47)29-10(2-16(38)39)22(48)30-11(3-17(40)41)23(49)31-12(4-18(42)43)24(50)32-13(25(51)52)5-19(44)45/h6,9-13H,1-5,7H2,(H,28,35)(H,29,47)(H,30,48)(H,31,49)(H,32,50)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,51,52)(H,33,46,53)/t9-,10-,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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]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-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 763.55 g/mol, XLogP of -6.44, 22 rotatable bonds, 12 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-[[(2S)-3-carboxy-2-[[2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56666469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).