(2S)-2-[[(2S)-3-carboxy-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]propanoyl]amino]butanedioic acid

C33H39FN8O24 — CID 56683372

IUPAC(2S)-2-[[(2S)-3-carboxy-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]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)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C33H39FN8O24/c34-11-9-42(33(65)41-26(11)57)10-66-25(56)2-1-18(43)35-12(3-19(44)45)27(58)36-13(4-20(46)47)28(59)37-14(5-21(48)49)29(60)38-15(6-22(50)51)30(61)39-16(7-23(52)53)31(62)40-17(32(63)64)8-24(54)55/h9,12-17H,1-8,10H2,(H,35,43)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,40,62)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,63,64)(H,41,57,65)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyIGPLVXGRHNRZSH-UYLCUJDWSA-N
MW950.70 g/mol
LogP-7.20
Rot. Bonds29

About (2S)-2-[[(2S)-3-carboxy-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]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (PubChem CID 56683372) has the molecular formula C33H39FN8O24 and a molecular weight of 950.70 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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid
PubChem CID56683372
Molecular FormulaC33H39FN8O24
Molecular Weight950.70 g/mol
Exact Mass950.21
IUPAC Name(2S)-2-[[(2S)-3-carboxy-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]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)CCC(=O)OCn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C33H39FN8O24/c34-11-9-42(33(65)41-26(11)57)10-66-25(56)2-1-18(43)35-12(3-19(44)45)27(58)36-13(4-20(46)47)28(59)37-14(5-21(48)49)29(60)38-15(6-22(50)51)30(61)39-16(7-23(52)53)31(62)40-17(32(63)64)8-24(54)55/h9,12-17H,1-8,10H2,(H,35,43)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,40,62)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,63,64)(H,41,57,65)/t12-,13-,14-,15-,16-,17-/m0/s1
InChIKeyIGPLVXGRHNRZSH-UYLCUJDWSA-N
XLogP-7.20
TPSA516.86 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.70
LogP ≤ 5-7.20
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[[(2S)-3-carboxy-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]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid (CID 56683372) is (2S)-2-[[(2S)-3-carboxy-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]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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)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-[[(2S)-3-carboxy-2-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid?
The InChIKey is IGPLVXGRHNRZSH-UYLCUJDWSA-N. The full InChI is InChI=1S/C33H39FN8O24/c34-11-9-42(33(65)41-26(11)57)10-66-25(56)2-1-18(43)35-12(3-19(44)45)27(58)36-13(4-20(46)47)28(59)37-14(5-21(48)49)29(60)38-15(6-22(50)51)30(61)39-16(7-23(52)53)31(62)40-17(32(63)64)8-24(54)55/h9,12-17H,1-8,10H2,(H,35,43)(H,36,58)(H,37,59)(H,38,60)(H,39,61)(H,40,62)(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,63,64)(H,41,57,65)/t12-,13-,14-,15-,16-,17-/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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid has a molecular weight of 950.70 g/mol, XLogP of -7.20, 29 rotatable bonds, 14 hydrogen bond donors, and 18 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-[[4-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]-4-oxobutanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanedioic acid is sourced from PubChem (CID 56683372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).