tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate

C20H28ClN5O5S — CID 59676928

IUPACtert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate
SMILESCOCC(=S)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O5S/c1-20(2,3)31-19(29)24-14-10-26(16(32)11-30-4)8-7-13(14)23-17(27)18(28)25-15-6-5-12(21)9-22-15/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t13-,14+/m0/s1
InChIKeyNBTYYWQKNFGFON-UONOGXRCSA-N
MW485.99 g/mol
LogP1.73
Rot. Bonds5

About tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate (PubChem CID 59676928) has the molecular formula C20H28ClN5O5S and a molecular weight of 485.99 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate
PubChem CID59676928
Molecular FormulaC20H28ClN5O5S
Molecular Weight485.99 g/mol
Exact Mass485.15
IUPAC Nametert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate
SMILESCOCC(=S)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H28ClN5O5S/c1-20(2,3)31-19(29)24-14-10-26(16(32)11-30-4)8-7-13(14)23-17(27)18(28)25-15-6-5-12(21)9-22-15/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t13-,14+/m0/s1
InChIKeyNBTYYWQKNFGFON-UONOGXRCSA-N
XLogP1.73
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate (CID 59676928) is tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate is COCC(=S)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate?
The InChIKey is NBTYYWQKNFGFON-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28ClN5O5S/c1-20(2,3)31-19(29)24-14-10-26(16(32)11-30-4)8-7-13(14)23-17(27)18(28)25-15-6-5-12(21)9-22-15/h5-6,9,13-14H,7-8,10-11H2,1-4H3,(H,23,27)(H,24,29)(H,22,25,28)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate has a molecular weight of 485.99 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyethanethioyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 59676928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).