tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide

C30H51N5O6S — CID 143537833

IUPACtert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
SMILESCC1CC(N)CN1C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)C.O=CNC1CCCc2ccccc21.OS
InChIInChI=1S/C19H36N4O4.C11H13NO.H2OS/c1-12-9-13(20)10-23(12)16(25)15(18(2,3)4)21-14(24)11-22(8)17(26)27-19(5,6)7;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h12-13,15H,9-11,20H2,1-8H3,(H,21,24);1-2,4,6,8,11H,3,5,7H2,(H,12,13);1-2H
InChIKeyPMAQZFWKMYRDFT-UHFFFAOYSA-N
MW609.83 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide

tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide (PubChem CID 143537833) has the molecular formula C30H51N5O6S and a molecular weight of 609.83 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
PubChem CID143537833
Molecular FormulaC30H51N5O6S
Molecular Weight609.83 g/mol
Exact Mass609.36
IUPAC Nametert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide
SMILESCC1CC(N)CN1C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)C.O=CNC1CCCc2ccccc21.OS
InChIInChI=1S/C19H36N4O4.C11H13NO.H2OS/c1-12-9-13(20)10-23(12)16(25)15(18(2,3)4)21-14(24)11-22(8)17(26)27-19(5,6)7;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h12-13,15H,9-11,20H2,1-8H3,(H,21,24);1-2,4,6,8,11H,3,5,7H2,(H,12,13);1-2H
InChIKeyPMAQZFWKMYRDFT-UHFFFAOYSA-N
XLogP3.53
TPSA154.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.83
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The IUPAC name of tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide (CID 143537833) is tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide.
What is the SMILES notation for tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The canonical SMILES for tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide is CC1CC(N)CN1C(=O)C(NC(=O)CN(C)C(=O)OC(C)(C)C)C(C)(C)C.O=CNC1CCCc2ccccc21.OS.
What is the InChIKey of tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
The InChIKey is PMAQZFWKMYRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O4.C11H13NO.H2OS/c1-12-9-13(20)10-23(12)16(25)15(18(2,3)4)21-14(24)11-22(8)17(26)27-19(5,6)7;13-8-12-11-7-3-5-9-4-1-2-6-10(9)11;1-2/h12-13,15H,9-11,20H2,1-8H3,(H,21,24);1-2,4,6,8,11H,3,5,7H2,(H,12,13);1-2H.
What are the key properties of tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide?
tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide has a molecular weight of 609.83 g/mol, XLogP of 3.53, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(4-amino-2-methylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate;sulfanol;N-(1,2,3,4-tetrahydronaphthalen-1-yl)formamide is sourced from PubChem (CID 143537833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).