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

C43H75N6O22P3 — CID 148735323

IUPACditert-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
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C43H75N6O22P3/c1-41(2,3)67-35(52)17-14-27(24-30(50)29(16-19-37(54)69-43(7,8)9)47-39(56)28(44)15-18-36(53)68-42(4,5)6)38(55)46-21-12-10-11-13-23-64-72(58,59)70-74(62,63)71-73(60,61)65-26-32-31(51)25-34(66-32)49-22-20-33(45)48-40(49)57/h20,22,27-29,31-32,34,51H,10-19,21,23-26,44H2,1-9H3,(H,46,55)(H,47,56)(H,58,59)(H,60,61)(H,62,63)(H2,45,48,57)/t27?,28?,29?,31-,32-,34-/m1/s1
InChIKeyOBTYTOJEKSPNKR-DIVPTMHASA-N
MW1121.01 g/mol
LogP3.27
Rot. Bonds31

About 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

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 (PubChem CID 148735323) has the molecular formula C43H75N6O22P3 and a molecular weight of 1121.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID148735323
Molecular FormulaC43H75N6O22P3
Molecular Weight1121.01 g/mol
Exact Mass1120.41
IUPAC Nameditert-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
SMILESCC(C)(C)OC(=O)CCC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O
InChIInChI=1S/C43H75N6O22P3/c1-41(2,3)67-35(52)17-14-27(24-30(50)29(16-19-37(54)69-43(7,8)9)47-39(56)28(44)15-18-36(53)68-42(4,5)6)38(55)46-21-12-10-11-13-23-64-72(58,59)70-74(62,63)71-73(60,61)65-26-32-31(51)25-34(66-32)49-22-20-33(45)48-40(49)57/h20,22,27-29,31-32,34,51H,10-19,21,23-26,44H2,1-9H3,(H,46,55)(H,47,56)(H,58,59)(H,60,61)(H,62,63)(H2,45,48,57)/t27?,28?,29?,31-,32-,34-/m1/s1
InChIKeyOBTYTOJEKSPNKR-DIVPTMHASA-N
XLogP3.27
TPSA419.38 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.01
LogP ≤ 53.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
lithium [[[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 171035873
[[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-dibromomethyl]phosphonic acid
CID 134163703
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
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
(2R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]butanedioic acid
CID 25051140
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[difluoro-[[hydroxy(oxido)phosphoryl]oxy-oxidophosphoryl]methyl]phosphinate
CID 134976420
4-amino-1-[(2R,4S,5R)-5-[[amino(hydroxy)phosphinothioyl]oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidin-2-one
CID 67722276
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 24882844

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)CCC(N)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)CC(CCC(=O)OC(C)(C)C)C(=O)NCCCCCCOP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is OBTYTOJEKSPNKR-DIVPTMHASA-N. The full InChI is InChI=1S/C43H75N6O22P3/c1-41(2,3)67-35(52)17-14-27(24-30(50)29(16-19-37(54)69-43(7,8)9)47-39(56)28(44)15-18-36(53)68-42(4,5)6)38(55)46-21-12-10-11-13-23-64-72(58,59)70-74(62,63)71-73(60,61)65-26-32-31(51)25-34(66-32)49-22-20-33(45)48-40(49)57/h20,22,27-29,31-32,34,51H,10-19,21,23-26,44H2,1-9H3,(H,46,55)(H,47,56)(H,58,59)(H,60,61)(H,62,63)(H2,45,48,57)/t27?,28?,29?,31-,32-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1121.01 g/mol, XLogP of 3.27, 31 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 148735323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).