tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid

C43H81N3O31P6 — CID 159311425

IUPACtert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid
SMILESCC(=O)CC(CCC(=O)O)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O.CC(C)(C)OC(=O)CCC(N)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O
InChIInChI=1S/C22H43N2O15P3.C21H38NO16P3/c1-22(2,3)37-20(26)10-9-16(23)21(27)24-11-12-34-40(28,29)38-42(32,33)39-41(30,31)35-14-19-17(25)13-18(36-19)15-7-5-4-6-8-15;1-14(23)11-16(7-8-20(25)26)21(27)22-9-10-34-39(28,29)37-41(32,33)38-40(30,31)35-13-19-17(24)12-18(36-19)15-5-3-2-4-6-15/h15-19,25H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33);15-19,24H,2-13H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H,32,33)/t2*16?,17?,18-,19-/m11/s1
InChIKeyLCPDTMHJNXJAGW-SQNITATFSA-N
MW1321.95 g/mol
LogP4.05
Rot. Bonds34

About tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid

tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid (PubChem CID 159311425) has the molecular formula C43H81N3O31P6 and a molecular weight of 1321.95 g/mol. Its IUPAC name is tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid.

Molecular Properties

Compound Nametert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid
PubChem CID159311425
Molecular FormulaC43H81N3O31P6
Molecular Weight1321.95 g/mol
Exact Mass1321.33
IUPAC Nametert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid
SMILESCC(=O)CC(CCC(=O)O)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O.CC(C)(C)OC(=O)CCC(N)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O
InChIInChI=1S/C22H43N2O15P3.C21H38NO16P3/c1-22(2,3)37-20(26)10-9-16(23)21(27)24-11-12-34-40(28,29)38-42(32,33)39-41(30,31)35-14-19-17(25)13-18(36-19)15-7-5-4-6-8-15;1-14(23)11-16(7-8-20(25)26)21(27)22-9-10-34-39(28,29)37-41(32,33)38-40(30,31)35-13-19-17(24)12-18(36-19)15-5-3-2-4-6-15/h15-19,25H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33);15-19,24H,2-13H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H,32,33)/t2*16?,17?,18-,19-/m11/s1
InChIKeyLCPDTMHJNXJAGW-SQNITATFSA-N
XLogP4.05
TPSA521.45 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds34
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.95
LogP ≤ 54.05
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ditert-butyl 4-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-7-[6-[[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyhexylcarbamoyl]-5-oxodecanedioate
CID 148735323
tert-butyl N-[5-amino-6-[[1-[[1-[2-[[[[(2R,3R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 118234276
4-amino-5-(2-cyclopentylethylamino)-5-oxopentanoic acid
CID 64887954
[hydroxy-[[3-hydroxy-5-[4-[3-[3-(pyridin-2-yldisulfanyl)propanoylamino]prop-1-ynyl]cyclooctyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate;molecular hydrogen
CID 158893939
tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;tert-butyl 5-[4-[[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]-4-oxobutanoyl]oxypentanoate;diiodomethane;methane
CID 158511236
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[[(2R,5R)-3-hydroxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 153437536
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129149545
[[(2R,5R)-3-[[[1-(4-azidobutanoylamino)-2-methylpropan-2-yl]disulfanyl]methoxy]-5-cyclodecyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174035388
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
4-amino-5-oxo-5-(2-oxopropylamino)pentanoic acid
CID 123673519
2-[[2-[6-[[2-amino-5-[[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]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[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]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
CID 158431801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid?
The IUPAC name of tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid (CID 159311425) is tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid.
What is the SMILES notation for tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid?
The canonical SMILES for tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid is CC(=O)CC(CCC(=O)O)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O.CC(C)(C)OC(=O)CCC(N)C(=O)NCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](C2CCCCC2)CC1O.
What is the InChIKey of tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid?
The InChIKey is LCPDTMHJNXJAGW-SQNITATFSA-N. The full InChI is InChI=1S/C22H43N2O15P3.C21H38NO16P3/c1-22(2,3)37-20(26)10-9-16(23)21(27)24-11-12-34-40(28,29)38-42(32,33)39-41(30,31)35-14-19-17(25)13-18(36-19)15-7-5-4-6-8-15;1-14(23)11-16(7-8-20(25)26)21(27)22-9-10-34-39(28,29)37-41(32,33)38-40(30,31)35-13-19-17(24)12-18(36-19)15-5-3-2-4-6-15/h15-19,25H,4-14,23H2,1-3H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33);15-19,24H,2-13H2,1H3,(H,22,27)(H,25,26)(H,28,29)(H,30,31)(H,32,33)/t2*16?,17?,18-,19-/m11/s1.
What are the key properties of tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid?
tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid has a molecular weight of 1321.95 g/mol, XLogP of 4.05, 34 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-5-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylamino]-5-oxopentanoate;4-[2-[[[[(2R,5R)-5-cyclohexyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethylcarbamoyl]-6-oxoheptanoic acid is sourced from PubChem (CID 159311425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).