(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid

C28H44N5O21P3S2 — CID 157446901

IUPAC(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NCC(=O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C28H44N5O21P3S2/c34-15-17(11-25(38)39)30-27(42)19(12-26(40)41)29-14-18(35)5-2-1-3-9-58-59-10-4-6-23(37)31-22-7-8-33(28(43)32-22)24-13-20(36)21(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h7-8,15,17,19-21,24,29,36H,1-6,9-14,16H2,(H,30,42)(H,38,39)(H,40,41)(H,47,48)(H,49,50)(H2,44,45,46)(H,31,32,37,43)/t17-,19-,20+,21+,24+/m0/s1
InChIKeyXSKJMDHVEAUDNZ-KYKJIDKVSA-N
MW943.73 g/mol
LogP0.06
Rot. Bonds30

About (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid (PubChem CID 157446901) has the molecular formula C28H44N5O21P3S2 and a molecular weight of 943.73 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid
PubChem CID157446901
Molecular FormulaC28H44N5O21P3S2
Molecular Weight943.73 g/mol
Exact Mass943.12
IUPAC Name(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NCC(=O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIInChI=1S/C28H44N5O21P3S2/c34-15-17(11-25(38)39)30-27(42)19(12-26(40)41)29-14-18(35)5-2-1-3-9-58-59-10-4-6-23(37)31-22-7-8-33(28(43)32-22)24-13-20(36)21(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h7-8,15,17,19-21,24,29,36H,1-6,9-14,16H2,(H,30,42)(H,38,39)(H,40,41)(H,47,48)(H,49,50)(H2,44,45,46)(H,31,32,37,43)/t17-,19-,20+,21+,24+/m0/s1
InChIKeyXSKJMDHVEAUDNZ-KYKJIDKVSA-N
XLogP0.06
TPSA403.14 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.73
LogP ≤ 50.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

4-aminoheptanedioic acid;4-azido-7-(2,5-dioxopyrrolidin-1-yl)oxy-7-oxoheptanoic acid;4-azidoheptanedioic acid;6-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]hexanoic acid;(3S)-3-[[7-[[4-azido-7-[[1-[(2R,4R,5R)-4-hydroxy-5-(triphosphanyloxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoyl]amino]-2-oxoheptyl]amino]-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-4-oxobutanoic acid;(2,5-dioxopyrrolidin-1-yl) 4-azido-7-[[1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-7-oxoheptanoate
CID 157246004
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406060
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[(2R,3S,4R,5R)-5-[4-(henicosanoylamino)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 86735659
benzyl N-[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy-[hydroxy(phenylmethoxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 89327375
2-[[1-(cyclohexanecarbonylamino)-2-[[9-[3-[4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]-6-oxononyl]amino]-2-oxoethyl]disulfanyl]ethyl N-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate;cyclohexylcyclohexane
CID 123655907
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
3-(1-carboxypropylcarbamoyl)-9-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-5-oxononanoic acid
CID 157228715
2-[[9-amino-10-[[7-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 158736491
methyl 4-[[1-[(2R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoate
CID 58271907
[(2R,3R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-[1-(ethyldisulfanyl)ethyl]benzoate
CID 174003523
2-[[9-acetamido-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid;2-[[9-amino-10-[[7-[2-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 159063994

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid (CID 157446901) is (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NCC(=O)CCCCCSSCCCC(=O)Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1.
What is the InChIKey of (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid?
The InChIKey is XSKJMDHVEAUDNZ-KYKJIDKVSA-N. The full InChI is InChI=1S/C28H44N5O21P3S2/c34-15-17(11-25(38)39)30-27(42)19(12-26(40)41)29-14-18(35)5-2-1-3-9-58-59-10-4-6-23(37)31-22-7-8-33(28(43)32-22)24-13-20(36)21(52-24)16-51-56(47,48)54-57(49,50)53-55(44,45)46/h7-8,15,17,19-21,24,29,36H,1-6,9-14,16H2,(H,30,42)(H,38,39)(H,40,41)(H,47,48)(H,49,50)(H2,44,45,46)(H,31,32,37,43)/t17-,19-,20+,21+,24+/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid has a molecular weight of 943.73 g/mol, XLogP of 0.06, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 157446901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).