[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid

C16H20ClN5O6 — CID 67056509

IUPAC[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)O)C1
InChIInChI=1S/C16H20ClN5O6/c1-28-8-13(23)22-5-4-10(11(7-22)20-16(26)27)19-14(24)15(25)21-12-3-2-9(17)6-18-12/h2-3,6,10-11,20H,4-5,7-8H2,1H3,(H,19,24)(H,26,27)(H,18,21,25)/t10-,11+/m0/s1
InChIKeyHPPXJFBTYHSKIH-WDEREUQCSA-N
MW413.82 g/mol
LogP-0.33
Rot. Bonds5

About [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid

[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid (PubChem CID 67056509) has the molecular formula C16H20ClN5O6 and a molecular weight of 413.82 g/mol. Its IUPAC name is [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid
PubChem CID67056509
Molecular FormulaC16H20ClN5O6
Molecular Weight413.82 g/mol
Exact Mass413.11
IUPAC Name[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid
SMILESCOCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)O)C1
InChIInChI=1S/C16H20ClN5O6/c1-28-8-13(23)22-5-4-10(11(7-22)20-16(26)27)19-14(24)15(25)21-12-3-2-9(17)6-18-12/h2-3,6,10-11,20H,4-5,7-8H2,1H3,(H,19,24)(H,26,27)(H,18,21,25)/t10-,11+/m0/s1
InChIKeyHPPXJFBTYHSKIH-WDEREUQCSA-N
XLogP-0.33
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid (CID 67056509) is [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid is COCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Cl)cn2)[C@H](NC(=O)O)C1.
What is the InChIKey of [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid?
The InChIKey is HPPXJFBTYHSKIH-WDEREUQCSA-N. The full InChI is InChI=1S/C16H20ClN5O6/c1-28-8-13(23)22-5-4-10(11(7-22)20-16(26)27)19-14(24)15(25)21-12-3-2-9(17)6-18-12/h2-3,6,10-11,20H,4-5,7-8H2,1H3,(H,19,24)(H,26,27)(H,18,21,25)/t10-,11+/m0/s1.
What are the key properties of [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid?
[(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid has a molecular weight of 413.82 g/mol, XLogP of -0.33, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(2-methoxyacetyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 67056509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).