propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

C36H54NO6P — CID 130300917

IUPACpropan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c([C@H](C)C3CC3)c2)cc1[C@H](C)C1CC1
InChIInChI=1S/C36H54NO6P/c1-20(2)30-15-28(17-32(34(30)38)23(7)26-11-12-26)29-16-31(21(3)4)35(33(18-29)24(8)27-13-14-27)43-44(40,19-41-10)37-25(9)36(39)42-22(5)6/h15-18,20-27,38H,11-14,19H2,1-10H3,(H,37,40)/t23-,24-,25+,44?/m1/s1
InChIKeyBSMWRAXEVCNAAZ-RNMVIPLYSA-N
MW627.80 g/mol
LogP9.44
Rot. Bonds15

About propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130300917) has the molecular formula C36H54NO6P and a molecular weight of 627.80 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130300917
Molecular FormulaC36H54NO6P
Molecular Weight627.80 g/mol
Exact Mass627.37
IUPAC Namepropan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c([C@H](C)C3CC3)c2)cc1[C@H](C)C1CC1
InChIInChI=1S/C36H54NO6P/c1-20(2)30-15-28(17-32(34(30)38)23(7)26-11-12-26)29-16-31(21(3)4)35(33(18-29)24(8)27-13-14-27)43-44(40,19-41-10)37-25(9)36(39)42-22(5)6/h15-18,20-27,38H,11-14,19H2,1-10H3,(H,37,40)/t23-,24-,25+,44?/m1/s1
InChIKeyBSMWRAXEVCNAAZ-RNMVIPLYSA-N
XLogP9.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130300917) is propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(O)c([C@H](C)C3CC3)c2)cc1[C@H](C)C1CC1.
What is the InChIKey of propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is BSMWRAXEVCNAAZ-RNMVIPLYSA-N. The full InChI is InChI=1S/C36H54NO6P/c1-20(2)30-15-28(17-32(34(30)38)23(7)26-11-12-26)29-16-31(21(3)4)35(33(18-29)24(8)27-13-14-27)43-44(40,19-41-10)37-25(9)36(39)42-22(5)6/h15-18,20-27,38H,11-14,19H2,1-10H3,(H,37,40)/t23-,24-,25+,44?/m1/s1.
What are the key properties of propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 627.80 g/mol, XLogP of 9.44, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[2-[(1R)-1-cyclopropylethyl]-4-[3-[(1R)-1-cyclopropylethyl]-4-hydroxy-5-propan-2-ylphenyl]-6-propan-2-ylphenoxy]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130300917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).