2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

C46H69N10O26P3S2 — CID 155261206

IUPAC2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)CCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C46H69N10O26P3S2/c1-2-8-34(58)48-15-4-3-10-27(44(68)55-18-7-12-31(55)43(67)51-28(21-38(61)62)41(65)52-29(45(69)70)22-39(63)64)50-42(66)30-11-6-17-54(30)36(60)14-20-87-86-19-13-35(59)49-16-5-9-26-24-56(46(71)53-40(26)47)37-23-32(57)33(80-37)25-79-84(75,76)82-85(77,78)81-83(72,73)74/h24,27-33,37,57H,2-4,6-8,10-23,25H2,1H3,(H,48,58)(H,49,59)(H,50,66)(H,51,67)(H,52,65)(H,61,62)(H,63,64)(H,69,70)(H,75,76)(H,77,78)(H2,47,53,71)(H2,72,73,74)
InChIKeyYFFISNNYEOSHSO-UHFFFAOYSA-N
MW1335.16 g/mol
LogP-2.00
Rot. Bonds35

About 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid

2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (PubChem CID 155261206) has the molecular formula C46H69N10O26P3S2 and a molecular weight of 1335.16 g/mol. Its IUPAC name is 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
PubChem CID155261206
Molecular FormulaC46H69N10O26P3S2
Molecular Weight1335.16 g/mol
Exact Mass1334.30
IUPAC Name2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
SMILESCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)CCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C46H69N10O26P3S2/c1-2-8-34(58)48-15-4-3-10-27(44(68)55-18-7-12-31(55)43(67)51-28(21-38(61)62)41(65)52-29(45(69)70)22-39(63)64)50-42(66)30-11-6-17-54(30)36(60)14-20-87-86-19-13-35(59)49-16-5-9-26-24-56(46(71)53-40(26)47)37-23-32(57)33(80-37)25-79-84(75,76)82-85(77,78)81-83(72,73)74/h24,27-33,37,57H,2-4,6-8,10-23,25H2,1H3,(H,48,58)(H,49,59)(H,50,66)(H,51,67)(H,52,65)(H,61,62)(H,63,64)(H,69,70)(H,75,76)(H,77,78)(H2,47,53,71)(H2,72,73,74)
InChIKeyYFFISNNYEOSHSO-UHFFFAOYSA-N
XLogP-2.00
TPSA548.21 Ų
H-Bond Donors14
H-Bond Acceptors24
Rotatable Bonds35
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.16
LogP ≤ 5-2.00
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 159748201
2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
3-[[1-[6-acetamido-2-[[1-[3-[(2-amino-2-formyloxyethyl)disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;3-[[1-[6-acetamido-2-[[1-[3-[[2-amino-7-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-5-yl]sulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-4-(ethylamino)-4-oxobutanoic acid;[[(2R,5R)-5-(2-amino-4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;(2R)-2-amino-3-sulfanylpropanoic acid;tetrakis(carbon dioxide);methane
CID 159169727
[[5-(4-amino-5-hex-1-ynyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 146204000
2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
CID 159062493
[[(2R,3S,5R)-5-[4-amino-5-[4-(tert-butyldisulfanyl)but-1-ynyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11285124
2-[[3-[[3-[[3-[6-[[2-amino-3-[[3-[3-[4-amino-1-[[3-hydroxy-1-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxybutan-2-yl]oxymethyl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 89140296
methyl N-[3-[4-amino-1-[(2R,4R,5S)-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-4-methyloxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynyl]carbamate
CID 160659514
[[5-[4-amino-2-oxo-5-[2-(2,3,4,5,6-pentamethylphenyl)ethynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123641864
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
[[(2S,5R)-5-[5-[3-[6-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]prop-1-ynyl]-4-amino-2-oxopyrimidin-1-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 121487839
[5-[4-amino-2-oxo-5-[3-(4-oxopentanoylamino)prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]oxy [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 10167999

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid (CID 155261206) is 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is CCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)CCSSCCC(=O)NCC#Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1N)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
The InChIKey is YFFISNNYEOSHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H69N10O26P3S2/c1-2-8-34(58)48-15-4-3-10-27(44(68)55-18-7-12-31(55)43(67)51-28(21-38(61)62)41(65)52-29(45(69)70)22-39(63)64)50-42(66)30-11-6-17-54(30)36(60)14-20-87-86-19-13-35(59)49-16-5-9-26-24-56(46(71)53-40(26)47)37-23-32(57)33(80-37)25-79-84(75,76)82-85(77,78)81-83(72,73)74/h24,27-33,37,57H,2-4,6-8,10-23,25H2,1H3,(H,48,58)(H,49,59)(H,50,66)(H,51,67)(H,52,65)(H,61,62)(H,63,64)(H,69,70)(H,75,76)(H,77,78)(H2,47,53,71)(H2,72,73,74).
What are the key properties of 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid?
2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid has a molecular weight of 1335.16 g/mol, XLogP of -2.00, 35 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid is sourced from PubChem (CID 155261206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).