(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

C46H71N5O13Si2 — CID 87980472

IUPAC(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
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@@H](NC(=O)OCc4ccccc4)[C@H](C)O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C46H71N5O13Si2/c1-29(52)34(49-43(58)61-28-31-17-14-13-15-18-31)40(55)48-25-16-24-47-35(42(56)57)36(54)37-38(63-65(9,10)45(2,3)4)39(64-66(11,12)46(5,6)7)41(62-37)50-26-23-33(53)51(44(50)59)27-30-19-21-32(60-8)22-20-30/h13-15,17-23,26,29,34-39,41,47,52,54H,16,24-25,27-28H2,1-12H3,(H,48,55)(H,49,58)(H,56,57)/t29-,34-,35-,36?,37+,38+,39+,41+/m0/s1
InChIKeyIIUQFKSGYZLIDS-KKKQWXRDSA-N
MW958.27 g/mol
LogP4.33
Rot. Bonds21

About (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

(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 (PubChem CID 87980472) has the molecular formula C46H71N5O13Si2 and a molecular weight of 958.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87980472
Molecular FormulaC46H71N5O13Si2
Molecular Weight958.27 g/mol
Exact Mass957.46
IUPAC Name(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
SMILESCOc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@@H](NC(=O)OCc4ccccc4)[C@H](C)O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1
InChIInChI=1S/C46H71N5O13Si2/c1-29(52)34(49-43(58)61-28-31-17-14-13-15-18-31)40(55)48-25-16-24-47-35(42(56)57)36(54)37-38(63-65(9,10)45(2,3)4)39(64-66(11,12)46(5,6)7)41(62-37)50-26-23-33(53)51(44(50)59)27-30-19-21-32(60-8)22-20-30/h13-15,17-23,26,29,34-39,41,47,52,54H,16,24-25,27-28H2,1-12H3,(H,48,55)(H,49,58)(H,56,57)/t29-,34-,35-,36?,37+,38+,39+,41+/m0/s1
InChIKeyIIUQFKSGYZLIDS-KKKQWXRDSA-N
XLogP4.33
TPSA238.14 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.27
LogP ≤ 54.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(Cn2c(=O)ccn([C@@H]3O[C@H](C(O)[C@H](NCCCNC(=O)[C@@H](NC(=O)OCc4ccccc4)[C@H](C)O)C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[Si](C)(C)C(C)(C)C)c2=O)cc1.
What is the InChIKey of (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?
The InChIKey is IIUQFKSGYZLIDS-KKKQWXRDSA-N. The full InChI is InChI=1S/C46H71N5O13Si2/c1-29(52)34(49-43(58)61-28-31-17-14-13-15-18-31)40(55)48-25-16-24-47-35(42(56)57)36(54)37-38(63-65(9,10)45(2,3)4)39(64-66(11,12)46(5,6)7)41(62-37)50-26-23-33(53)51(44(50)59)27-30-19-21-32(60-8)22-20-30/h13-15,17-23,26,29,34-39,41,47,52,54H,16,24-25,27-28H2,1-12H3,(H,48,55)(H,49,58)(H,56,57)/t29-,34-,35-,36?,37+,38+,39+,41+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 958.27 g/mol, XLogP of 4.33, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87980472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).