[(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

C33H46N3O7PS2 — CID 121254944

IUPAC[(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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)O)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C33H46N3O7PS2/c1-6-9-29(44(41,42-23-12-16-25(45-4)17-13-23)43-24-14-18-26(46-5)19-15-24)34-31(37)28-20-22-10-7-8-11-27(22)36(28)32(38)30(21(2)3)35-33(39)40/h12-19,21-22,27-30,35H,6-11,20H2,1-5H3,(H,34,37)(H,39,40)/t22-,27-,28-,29+,30-/m0/s1
InChIKeyUJTUMABLUVXDDN-DDRBTIHYSA-N
MW691.85 g/mol
LogP7.48
Rot. Bonds14

About [(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

[(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 (PubChem CID 121254944) has the molecular formula C33H46N3O7PS2 and a molecular weight of 691.85 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID121254944
Molecular FormulaC33H46N3O7PS2
Molecular Weight691.85 g/mol
Exact Mass691.25
IUPAC Name[(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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)O)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1
InChIInChI=1S/C33H46N3O7PS2/c1-6-9-29(44(41,42-23-12-16-25(45-4)17-13-23)43-24-14-18-26(46-5)19-15-24)34-31(37)28-20-22-10-7-8-11-27(22)36(28)32(38)30(21(2)3)35-33(39)40/h12-19,21-22,27-30,35H,6-11,20H2,1-5H3,(H,34,37)(H,39,40)/t22-,27-,28-,29+,30-/m0/s1
InChIKeyUJTUMABLUVXDDN-DDRBTIHYSA-N
XLogP7.48
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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
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
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
N-[1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]-1-[2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 72679175
(2S,3aS,7aS)-1-acetyl-N-[(3S)-1,2-dioxo-1-(phenoxyamino)hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 89087574
[(1R)-1-[[(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]butoxy]-hydroxy-oxophosphanium
CID 121254959
(2S)-1-[(2S)-2-[[(1S)-1-carboxybutyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 155075129
(2R,3aS,7aR)-1-[(2R)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 76962612
(2R,3aS,7aS)-1-[(2S)-2-[[(2R)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11946759
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383
benzyl N-[1-bis(4-methylsulfanylphenoxy)phosphorylpropyl]carbamate
CID 53320000

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)O)C(C)C)P(=O)(Oc1ccc(SC)cc1)Oc1ccc(SC)cc1.
What is the InChIKey of [(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?
The InChIKey is UJTUMABLUVXDDN-DDRBTIHYSA-N. The full InChI is InChI=1S/C33H46N3O7PS2/c1-6-9-29(44(41,42-23-12-16-25(45-4)17-13-23)43-24-14-18-26(46-5)19-15-24)34-31(37)28-20-22-10-7-8-11-27(22)36(28)32(38)30(21(2)3)35-33(39)40/h12-19,21-22,27-30,35H,6-11,20H2,1-5H3,(H,34,37)(H,39,40)/t22-,27-,28-,29+,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 691.85 g/mol, XLogP of 7.48, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 121254944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).