[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid

C14H18ClN5O5 — CID 69481837

About [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid

[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 69481837) has the molecular formula C14H18ClN5O5 and a molecular weight of 371.78 g/mol. Its IUPAC name is [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 69481837
• Molecular Formula: C14H18ClN5O5
• Molecular Weight: 371.78 g/mol
• Exact Mass: 371.10
• IUPAC Name: [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid
• SMILES: CN(C)C(=O)[C@](C)(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)O
• InChI: InChI=1S/C14H18ClN5O5/c1-14(19-13(24)25,12(23)20(2)3)7-17-10(21)11(22)18-9-5-4-8(15)6-16-9/h4-6,19H,7H2,1-3H3,(H,17,21)(H,24,25)(H,16,18,22)/t14-/m0/s1
• InChIKey: BNKGTMCXHSPJRU-AWEZNQCLSA-N
• XLogP: -0.10
• TPSA: 140.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.78
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 69481837) is [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid is CN(C)C(=O)[C@](C)(CNC(=O)C(=O)Nc1ccc(Cl)cn1)NC(=O)O.

What is the InChIKey of [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid?

The InChIKey is BNKGTMCXHSPJRU-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18ClN5O5/c1-14(19-13(24)25,12(23)20(2)3)7-17-10(21)11(22)18-9-5-4-8(15)6-16-9/h4-6,19H,7H2,1-3H3,(H,17,21)(H,24,25)(H,16,18,22)/t14-/m0/s1.

What are the key properties of [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid?

[(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 371.78 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 69481837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).