[[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid

C15H26N8O7 — CID 87481939

About [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid

[[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid (PubChem CID 87481939) has the molecular formula C15H26N8O7 and a molecular weight of 430.42 g/mol. Its IUPAC name is [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid.

Molecular Properties

• Compound Name: [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid
• PubChem CID: 87481939
• Molecular Formula: C15H26N8O7
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.19
• IUPAC Name: [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid
• SMILES: Cn1ncc(NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(NC(=O)O)NC(=O)O)c1N
• InChI: InChI=1S/C15H26N8O7/c1-15(2,3)30-14(29)17-5-8(20-11(21-12(25)26)22-13(27)28)10(24)19-7-6-18-23(4)9(7)16/h6,8,11,20-22H,5,16H2,1-4H3,(H,17,29)(H,19,24)(H,25,26)(H,27,28)/t8-/m0/s1
• InChIKey: UECLFVKXWUJXOP-QMMMGPOBSA-N
• XLogP: -0.76
• TPSA: 221.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid?

The IUPAC name of [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid (CID 87481939) is [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid.

What is the SMILES notation for [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid?

The canonical SMILES for [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid is Cn1ncc(NC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(NC(=O)O)NC(=O)O)c1N.

What is the InChIKey of [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid?

The InChIKey is UECLFVKXWUJXOP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H26N8O7/c1-15(2,3)30-14(29)17-5-8(20-11(21-12(25)26)22-13(27)28)10(24)19-7-6-18-23(4)9(7)16/h6,8,11,20-22H,5,16H2,1-4H3,(H,17,29)(H,19,24)(H,25,26)(H,27,28)/t8-/m0/s1.

What are the key properties of [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid?

[[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid has a molecular weight of 430.42 g/mol, XLogP of -0.76, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[[(2S)-1-[(5-amino-1-methylpyrazol-4-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]amino]-(carboxyamino)methyl]carbamic acid is sourced from PubChem (CID 87481939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).