3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

C29H53N7O11 — CID 19000056

About 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000056) has the molecular formula C29H53N7O11 and a molecular weight of 675.78 g/mol. Its IUPAC name is 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• PubChem CID: 19000056
• Molecular Formula: C29H53N7O11
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.38
• IUPAC Name: 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• SMILES: CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)C(O)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C29H53N7O11/c1-28(2,3)46-26(44)35-23(34-25(42)43)32-16-10-8-7-9-14-30-21(38)20(37)22(39)31-15-11-12-18-36(19-13-17-33-24(40)41)27(45)47-29(4,5)6/h20,33,37H,7-19H2,1-6H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)(H2,32,34,35,44)
• InChIKey: JQJWMHNQGCHEAH-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 257.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The IUPAC name of 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000056) is 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

What is the SMILES notation for 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The canonical SMILES for 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)C(O)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O.

What is the InChIKey of 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The InChIKey is JQJWMHNQGCHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H53N7O11/c1-28(2,3)46-26(44)35-23(34-25(42)43)32-16-10-8-7-9-14-30-21(38)20(37)22(39)31-15-11-12-18-36(19-13-17-33-24(40)41)27(45)47-29(4,5)6/h20,33,37H,7-19H2,1-6H3,(H,30,38)(H,31,39)(H,40,41)(H,42,43)(H2,32,34,35,44).

What are the key properties of 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 675.78 g/mol, XLogP of 1.96, 18 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-hydroxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).