[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate

C46H82N6O15P2 — CID 176837029

IUPAC[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate
SMILESCCOCC(=O)NCCOP(=O)(O)OP(=O)(O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H82N6O15P2/c1-15-31(7)41(51(12)46(57)39(29(3)4)49-45(56)40(30(5)6)50(10)11)36(62-13)27-38(54)52-25-20-23-35(52)42(63-14)32(8)44(55)48-33(9)43(34-21-18-17-19-22-34)66-69(60,61)67-68(58,59)65-26-24-47-37(53)28-64-16-2/h17-19,21-22,29-33,35-36,39-43H,15-16,20,23-28H2,1-14H3,(H,47,53)(H,48,55)(H,49,56)(H,58,59)(H,60,61)/t31-,32+,33+,35-,36+,39-,40-,41-,42+,43+/m0/s1
InChIKeyXCKIBBWUJXWHLO-RKLRMWCISA-N
MW1021.14 g/mol
LogP4.28
Rot. Bonds31

About [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate

[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate (PubChem CID 176837029) has the molecular formula C46H82N6O15P2 and a molecular weight of 1021.14 g/mol. Its IUPAC name is [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate.

Molecular Properties

Compound Name[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate
PubChem CID176837029
Molecular FormulaC46H82N6O15P2
Molecular Weight1021.14 g/mol
Exact Mass1020.53
IUPAC Name[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate
SMILESCCOCC(=O)NCCOP(=O)(O)OP(=O)(O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
InChIInChI=1S/C46H82N6O15P2/c1-15-31(7)41(51(12)46(57)39(29(3)4)49-45(56)40(30(5)6)50(10)11)36(62-13)27-38(54)52-25-20-23-35(52)42(63-14)32(8)44(55)48-33(9)43(34-21-18-17-19-22-34)66-69(60,61)67-68(58,59)65-26-24-47-37(53)28-64-16-2/h17-19,21-22,29-33,35-36,39-43H,15-16,20,23-28H2,1-14H3,(H,47,53)(H,48,55)(H,49,56)(H,58,59)(H,60,61)/t31-,32+,33+,35-,36+,39-,40-,41-,42+,43+/m0/s1
InChIKeyXCKIBBWUJXWHLO-RKLRMWCISA-N
XLogP4.28
TPSA261.14 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.14
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate with MolForge

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Related Compounds

(2S)-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(2R)-1-amino-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 90275446
[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropyl] [4-[[2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetyl]amino]phenyl]methyl hydrogen phosphate
CID 176763374
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]azetidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 90454266
2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 126719018
[1-[[1-[[1-[(2S)-2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 166791774
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355142
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 155355144
(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 129180145
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-(3-propylphenyl)propan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130382789
(2S)-2-[[(2S)-2-[3-aminopropanoyl(methyl)amino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 172576691
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 164586546
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[2-(2-chlorophenyl)ethylamino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N,3-dimethylbutanamide
CID 130195337

Frequently Asked Questions

What is the IUPAC name of [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate?
The IUPAC name of [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate (CID 176837029) is [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate.
What is the SMILES notation for [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate?
The canonical SMILES for [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate is CCOCC(=O)NCCOP(=O)(O)OP(=O)(O)O[C@@H](c1ccccc1)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]1CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C.
What is the InChIKey of [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate?
The InChIKey is XCKIBBWUJXWHLO-RKLRMWCISA-N. The full InChI is InChI=1S/C46H82N6O15P2/c1-15-31(7)41(51(12)46(57)39(29(3)4)49-45(56)40(30(5)6)50(10)11)36(62-13)27-38(54)52-25-20-23-35(52)42(63-14)32(8)44(55)48-33(9)43(34-21-18-17-19-22-34)66-69(60,61)67-68(58,59)65-26-24-47-37(53)28-64-16-2/h17-19,21-22,29-33,35-36,39-43H,15-16,20,23-28H2,1-14H3,(H,47,53)(H,48,55)(H,49,56)(H,58,59)(H,60,61)/t31-,32+,33+,35-,36+,39-,40-,41-,42+,43+/m0/s1.
What are the key properties of [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate?
[[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate has a molecular weight of 1021.14 g/mol, XLogP of 4.28, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1S,2R)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-1-phenylpropoxy]-hydroxyphosphoryl] 2-[(2-ethoxyacetyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 176837029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).