tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate

C21H35N5O6S — CID 69498271

IUPACtert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate
SMILESCOCCN(C[C@@H]1C[C@H]1C)c1cc(C(=O)NNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H35N5O6S/c1-14-10-16(14)13-26(8-9-31-6)18-12-15(11-17(22-18)25(5)33(7,29)30)19(27)23-24-20(28)32-21(2,3)4/h11-12,14,16H,8-10,13H2,1-7H3,(H,23,27)(H,24,28)/t14-,16+/m1/s1
InChIKeySNIRQDOAWMXUJT-ZBFHGGJFSA-N
MW485.61 g/mol
LogP1.76
Rot. Bonds9

About tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate

tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate (PubChem CID 69498271) has the molecular formula C21H35N5O6S and a molecular weight of 485.61 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate
PubChem CID69498271
Molecular FormulaC21H35N5O6S
Molecular Weight485.61 g/mol
Exact Mass485.23
IUPAC Nametert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate
SMILESCOCCN(C[C@@H]1C[C@H]1C)c1cc(C(=O)NNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1
InChIInChI=1S/C21H35N5O6S/c1-14-10-16(14)13-26(8-9-31-6)18-12-15(11-17(22-18)25(5)33(7,29)30)19(27)23-24-20(28)32-21(2,3)4/h11-12,14,16H,8-10,13H2,1-7H3,(H,23,27)(H,24,28)/t14-,16+/m1/s1
InChIKeySNIRQDOAWMXUJT-ZBFHGGJFSA-N
XLogP1.76
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate (CID 69498271) is tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate is COCCN(C[C@@H]1C[C@H]1C)c1cc(C(=O)NNC(=O)OC(C)(C)C)cc(N(C)S(C)(=O)=O)n1.
What is the InChIKey of tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate?
The InChIKey is SNIRQDOAWMXUJT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H35N5O6S/c1-14-10-16(14)13-26(8-9-31-6)18-12-15(11-17(22-18)25(5)33(7,29)30)19(27)23-24-20(28)32-21(2,3)4/h11-12,14,16H,8-10,13H2,1-7H3,(H,23,27)(H,24,28)/t14-,16+/m1/s1.
What are the key properties of tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate?
tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate has a molecular weight of 485.61 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-methoxyethyl-[[(1R,2R)-2-methylcyclopropyl]methyl]amino]-6-[methyl(methylsulfonyl)amino]pyridine-4-carbonyl]amino]carbamate is sourced from PubChem (CID 69498271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).