tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C33H48N3O7PS2 — CID 72678885

IUPACtert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C33H48N3O7PS2/c1-9-11-28(44(40,42-23-13-17-25(45-7)18-14-23)43-24-15-19-26(46-8)20-16-24)34-30(37)27-12-10-21-36(27)31(38)29(22(2)3)35-32(39)41-33(4,5)6/h13-20,22,27-29H,9-12,21H2,1-8H3,(H,34,37)(H,35,39)
InChIKeyRSBACGJVFXGOQW-UHFFFAOYSA-N
MW693.87 g/mol
LogP7.56
Rot. Bonds14

About tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 72678885) has the molecular formula C33H48N3O7PS2 and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID72678885
Molecular FormulaC33H48N3O7PS2
Molecular Weight693.87 g/mol
Exact Mass693.27
IUPAC Nametert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C33H48N3O7PS2/c1-9-11-28(44(40,42-23-13-17-25(45-7)18-14-23)43-24-15-19-26(46-8)20-16-24)34-30(37)27-12-10-21-36(27)31(38)29(22(2)3)35-32(39)41-33(4,5)6/h13-20,22,27-29H,9-12,21H2,1-8H3,(H,34,37)(H,35,39)
InChIKeyRSBACGJVFXGOQW-UHFFFAOYSA-N
XLogP7.56
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylpentylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 72678888
tert-butyl N-[(2S)-1-[(2S)-2-[1-bis(4-methoxyphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 121266477
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
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
N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 72679175
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[1-[2,2,3,3,3-pentafluoropropoxy(2,2,3,3-tetrafluoropropoxy)phosphoryl]butylcarbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 121266489
[(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-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 155566656
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 73355884
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 72678885) is tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RSBACGJVFXGOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N3O7PS2/c1-9-11-28(44(40,42-23-13-17-25(45-7)18-14-23)43-24-15-19-26(46-8)20-16-24)34-30(37)27-12-10-21-36(27)31(38)29(22(2)3)35-32(39)41-33(4,5)6/h13-20,22,27-29H,9-12,21H2,1-8H3,(H,34,37)(H,35,39).
What are the key properties of tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 693.87 g/mol, XLogP of 7.56, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[1-bis(4-methylsulfanylphenoxy)phosphorylbutylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 72678885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).