tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate

C29H43N7O6S — CID 91198051

IUPACtert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESCc1nc(CCCCNC(=O)NCc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C29H43N7O6S/c1-21-24(26(37)30-13-14-36-15-17-43(40,41)18-16-36)10-9-23(34-21)7-5-6-12-31-27(38)33-20-22-8-11-25(32-19-22)35-28(39)42-29(2,3)4/h8-11,19H,5-7,12-18,20H2,1-4H3,(H,30,37)(H2,31,33,38)(H,32,35,39)
InChIKeyKWRCCFAFWPRCGA-UHFFFAOYSA-N
MW617.77 g/mol
LogP2.41
Rot. Bonds12

About tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate (PubChem CID 91198051) has the molecular formula C29H43N7O6S and a molecular weight of 617.77 g/mol. Its IUPAC name is tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate
PubChem CID91198051
Molecular FormulaC29H43N7O6S
Molecular Weight617.77 g/mol
Exact Mass617.30
IUPAC Nametert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate
SMILESCc1nc(CCCCNC(=O)NCc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C29H43N7O6S/c1-21-24(26(37)30-13-14-36-15-17-43(40,41)18-16-36)10-9-23(34-21)7-5-6-12-31-27(38)33-20-22-8-11-25(32-19-22)35-28(39)42-29(2,3)4/h8-11,19H,5-7,12-18,20H2,1-4H3,(H,30,37)(H2,31,33,38)(H,32,35,39)
InChIKeyKWRCCFAFWPRCGA-UHFFFAOYSA-N
XLogP2.41
TPSA171.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.77
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[5-[(2-pyrrolidin-1-ylethylamino)methyl]-2-pyridinyl]carbamate
CID 150097350
6-(4-aminobutyl)-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-(ethylamino)pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 86664149
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
6-[4-[(6-amino-3-pyridinyl)methylcarbamoylamino]butyl]-2-(cyclopropylamino)-N-methylpyridine-3-carboxamide
CID 46917960
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
1-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]-2-oxocyclopentane-1-carboxylic acid
CID 66886712
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
tert-butyl N-[5-[(3-hydrazinyl-6-methyl-2-oxopyrazin-1-yl)methylcarbamoyl]-6-methyl-2-pyridinyl]carbamate
CID 11292589
tert-butyl N-[[4-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]methyl]carbamate
CID 17476260
N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methyl-5-nitropyridine-3-carboxamide
CID 51079802
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551
tert-butyl N-[5-[[3-(1,3-thiazol-2-yl)propylamino]methyl]-2-pyridinyl]carbamate
CID 154806225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate (CID 91198051) is tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate is Cc1nc(CCCCNC(=O)NCc2ccc(NC(=O)OC(C)(C)C)nc2)ccc1C(=O)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate?
The InChIKey is KWRCCFAFWPRCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O6S/c1-21-24(26(37)30-13-14-36-15-17-43(40,41)18-16-36)10-9-23(34-21)7-5-6-12-31-27(38)33-20-22-8-11-25(32-19-22)35-28(39)42-29(2,3)4/h8-11,19H,5-7,12-18,20H2,1-4H3,(H,30,37)(H2,31,33,38)(H,32,35,39).
What are the key properties of tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate has a molecular weight of 617.77 g/mol, XLogP of 2.41, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[4-[5-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylcarbamoyl]-6-methyl-2-pyridinyl]butylcarbamoylamino]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 91198051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).