2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid

C40H52N3O10PS2 — CID 121254914

IUPAC2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid
SMILESCCC[C@H](NC(=O)C1CCCCN1C(=O)C(NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C40H52N3O10PS2/c1-7-10-35(54(49,52-29-16-20-31(55-5)21-17-29)53-30-18-22-32(56-6)23-19-30)42-38(47)33-11-8-9-24-43(33)39(48)37(40(2,3)4)41-34(44)25-50-27-12-14-28(15-13-27)51-26-36(45)46/h12-23,33,35,37H,7-11,24-26H2,1-6H3,(H,41,44)(H,42,47)(H,45,46)/t33?,35-,37?/m1/s1
InChIKeyKXNUWOQVZKCUDN-DCICPNSISA-N
MW829.97 g/mol
LogP7.48
Rot. Bonds19

About 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid

2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid (PubChem CID 121254914) has the molecular formula C40H52N3O10PS2 and a molecular weight of 829.97 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid
PubChem CID121254914
Molecular FormulaC40H52N3O10PS2
Molecular Weight829.97 g/mol
Exact Mass829.28
IUPAC Name2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid
SMILESCCC[C@H](NC(=O)C1CCCCN1C(=O)C(NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C40H52N3O10PS2/c1-7-10-35(54(49,52-29-16-20-31(55-5)21-17-29)53-30-18-22-32(56-6)23-19-30)42-38(47)33-11-8-9-24-43(33)39(48)37(40(2,3)4)41-34(44)25-50-27-12-14-28(15-13-27)51-26-36(45)46/h12-23,33,35,37H,7-11,24-26H2,1-6H3,(H,41,44)(H,42,47)(H,45,46)/t33?,35-,37?/m1/s1
InChIKeyKXNUWOQVZKCUDN-DCICPNSISA-N
XLogP7.48
TPSA169.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.97
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid with MolForge

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Related Compounds

tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678885
tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylpentylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678888
[(2S)-1-[(2S,3aS,7aS)-2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 121254944
tert-butyl N-[(2S)-1-[(2S)-2-[1-bis(4-methoxyphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121266477
N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 72679175
tert-butyl N-[1-[2-[[1-bis(4-methoxyphenoxy)phosphoryl-2-methylpropyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678979
(3S)-3-[[1-[(2S)-2-[(4-methoxybenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043828
(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 59540111
1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91363853
N-(2-cyclopropylidenehexan-3-yl)-1-[3,3-dimethyl-2-(methylamino)butanoyl]pyrrolidine-2-carboxamide
CID 143362732
(3S)-3-cyano-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylbenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 46916204
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-phosphonooxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 10531443

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid (CID 121254914) is 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid is CCC[C@H](NC(=O)C1CCCCN1C(=O)C(NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?
The InChIKey is KXNUWOQVZKCUDN-DCICPNSISA-N. The full InChI is InChI=1S/C40H52N3O10PS2/c1-7-10-35(54(49,52-29-16-20-31(55-5)21-17-29)53-30-18-22-32(56-6)23-19-30)42-38(47)33-11-8-9-24-43(33)39(48)37(40(2,3)4)41-34(44)25-50-27-12-14-28(15-13-27)51-26-36(45)46/h12-23,33,35,37H,7-11,24-26H2,1-6H3,(H,41,44)(H,42,47)(H,45,46)/t33?,35-,37?/m1/s1.
What are the key properties of 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid?
2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid has a molecular weight of 829.97 g/mol, XLogP of 7.48, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[1-[2-[[(1R)-1-bis(4-methylsulfanylphenoxy)phosphorylbutyl]carbamoyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]phenoxy]acetic acid is sourced from PubChem (CID 121254914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).