2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid

C56H100N10O14Si2 — CID 20759855

IUPAC2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CN2CN(C3OC(C(O)C(NCCCNC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)NC(C(=O)O)C(C)C)C(O)C(C)C)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC2=O)cc1
InChIInChI=1S/C56H100N10O14Si2/c1-33(2)39(50(72)73)64-53(75)62-37(21-19-27-61-52(57)58)47(70)63-40(42(68)34(3)4)48(71)60-29-20-28-59-41(51(74)78-54(5,6)7)43(69)44-45(79-81(15,16)55(8,9)10)46(80-82(17,18)56(11,12)13)49(77-44)65-30-26-38(67)66(32-65)31-35-22-24-36(76-14)25-23-35/h22-26,30,33-34,37,39-46,49,59,68-69H,19-21,27-29,31-32H2,1-18H3,(H,60,71)(H,63,70)(H,72,73)(H4,57,58,61)(H2,62,64,75)
InChIKeyWYUYBLUXFXDCAT-UHFFFAOYSA-N
MW1193.64 g/mol
LogP3.82
Rot. Bonds29

About 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid

2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid (PubChem CID 20759855) has the molecular formula C56H100N10O14Si2 and a molecular weight of 1193.64 g/mol. Its IUPAC name is 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
PubChem CID20759855
Molecular FormulaC56H100N10O14Si2
Molecular Weight1193.64 g/mol
Exact Mass1192.70
IUPAC Name2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(CN2CN(C3OC(C(O)C(NCCCNC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)NC(C(=O)O)C(C)C)C(O)C(C)C)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC2=O)cc1
InChIInChI=1S/C56H100N10O14Si2/c1-33(2)39(50(72)73)64-53(75)62-37(21-19-27-61-52(57)58)47(70)63-40(42(68)34(3)4)48(71)60-29-20-28-59-41(51(74)78-54(5,6)7)43(69)44-45(79-81(15,16)55(8,9)10)46(80-82(17,18)56(11,12)13)49(77-44)65-30-26-38(67)66(32-65)31-35-22-24-36(76-14)25-23-35/h22-26,30,33-34,37,39-46,49,59,68-69H,19-21,27-29,31-32H2,1-18H3,(H,60,71)(H,63,70)(H,72,73)(H4,57,58,61)(H2,62,64,75)
InChIKeyWYUYBLUXFXDCAT-UHFFFAOYSA-N
XLogP3.82
TPSA340.29 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.64
LogP ≤ 53.82
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-[[(2S)-1-[3-[[(1S)-1-carboxy-2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-hydroxyethyl]amino]propylamino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid
CID 87980892
tert-butyl (4S)-4-amino-5-[3-[[(1R,2S)-1-[(3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-5-oxopentanoate
CID 10123993
(2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxy-2-[3-[[(2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]propylamino]propanoic acid
CID 87980472
(2R,3R)-2-[3-[[(2R)-2-[[(2R)-5-[[amino(nitramido)methylidene]amino]-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoylamino]pentanoyl]amino]-4-methylpentanoyl]amino]propylamino]-3-[(3R,4S,5S)-3,4-dihydroxy-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-3-hydroxypropanoic acid
CID 10307020
tert-butyl (2S)-3-[(2R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]-2-[3-[[5-(9H-fluoren-9-yl)-11-(methoxycarbonylamino)undecanoyl]amino]propylamino]-3-hydroxypropanoate
CID 91174393
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanoyl]amino]-3-methylbutanoic acid
CID 175897562
(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoic acid
CID 146381888
tert-butyl (2R)-2-hydroxy-2-[(2R,6S)-4-[(4-methoxyphenyl)methyl]-6-methyl-3-oxomorpholin-2-yl]acetate
CID 118496322
(2S)-2-[[1-[[(2R)-1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 68552045
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoic acid
CID 19941694
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
CID 18745595
(2S)-N-[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)-2-[(2-phenylacetyl)amino]pentanamide
CID 45486345

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid (CID 20759855) is 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid is COc1ccc(CN2CN(C3OC(C(O)C(NCCCNC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)NC(C(=O)O)C(C)C)C(O)C(C)C)C(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C=CC2=O)cc1.
What is the InChIKey of 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WYUYBLUXFXDCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H100N10O14Si2/c1-33(2)39(50(72)73)64-53(75)62-37(21-19-27-61-52(57)58)47(70)63-40(42(68)34(3)4)48(71)60-29-20-28-59-41(51(74)78-54(5,6)7)43(69)44-45(79-81(15,16)55(8,9)10)46(80-82(17,18)56(11,12)13)49(77-44)65-30-26-38(67)66(32-65)31-35-22-24-36(76-14)25-23-35/h22-26,30,33-34,37,39-46,49,59,68-69H,19-21,27-29,31-32H2,1-18H3,(H,60,71)(H,63,70)(H,72,73)(H4,57,58,61)(H2,62,64,75).
What are the key properties of 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid?
2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid has a molecular weight of 1193.64 g/mol, XLogP of 3.82, 29 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[1-[3-[[1-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[3-[(4-methoxyphenyl)methyl]-4-oxo-2H-pyrimidin-1-yl]oxolan-2-yl]-1-hydroxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]amino]propylamino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 20759855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).