2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate

C17H23Cl3N2O3S2 — CID 57020698

IUPAC2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate
SMILESCC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N(C)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H23Cl3N2O3S2/c1-10(22(3)16(24)25-9-17(18,19)20)8-12-4-6-13(7-5-12)11(2)21-14(23)15(26)27/h4-7,10-11,15,26-27H,8-9H2,1-3H3,(H,21,23)/t10-,11?/m1/s1
InChIKeyBBMNVDXCPISBLG-NFJWQWPMSA-N
MW473.88 g/mol
LogP4.42
Rot. Bonds7

About 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate

2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate (PubChem CID 57020698) has the molecular formula C17H23Cl3N2O3S2 and a molecular weight of 473.88 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate
PubChem CID57020698
Molecular FormulaC17H23Cl3N2O3S2
Molecular Weight473.88 g/mol
Exact Mass472.02
IUPAC Name2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate
SMILESCC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N(C)C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C17H23Cl3N2O3S2/c1-10(22(3)16(24)25-9-17(18,19)20)8-12-4-6-13(7-5-12)11(2)21-14(23)15(26)27/h4-7,10-11,15,26-27H,8-9H2,1-3H3,(H,21,23)/t10-,11?/m1/s1
InChIKeyBBMNVDXCPISBLG-NFJWQWPMSA-N
XLogP4.42
TPSA58.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.88
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[(2R)-2-aminopropyl]phenyl]ethyl]-2,2-bis(sulfanyl)acetamide
CID 57298459
(2S)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267839
(2R)-2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]pentanamide
CID 103793979
2-amino-3-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanamide;hydrochloride
CID 119267840
2-amino-N-[1-[4-(2-methylpropyl)phenyl]ethyl]butanediamide
CID 60848149
2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 76887263
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
(2S)-2-[4-(2-methylpropyl)phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 1207292
(2R)-2-amino-N-[1-(4-ethylphenyl)ethyl]-3,3-dimethylbutanamide
CID 103928673
2-ethoxy-N-[1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 60636134
2-[methyl-[2-[1-[4-(2-methylpropyl)phenyl]ethylamino]-2-oxoethyl]amino]acetamide
CID 56814568
2-amino-N-[1-(4-ethylphenyl)ethyl]-3-methoxypropanamide
CID 81083669

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate (CID 57020698) is 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate is CC(NC(=O)C(S)S)c1ccc(C[C@@H](C)N(C)C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate?
The InChIKey is BBMNVDXCPISBLG-NFJWQWPMSA-N. The full InChI is InChI=1S/C17H23Cl3N2O3S2/c1-10(22(3)16(24)25-9-17(18,19)20)8-12-4-6-13(7-5-12)11(2)21-14(23)15(26)27/h4-7,10-11,15,26-27H,8-9H2,1-3H3,(H,21,23)/t10-,11?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate has a molecular weight of 473.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[(2R)-1-[4-[1-[[2,2-bis(sulfanyl)acetyl]amino]ethyl]phenyl]propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57020698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).