3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

C31H57N7O10 — CID 19000071

About 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid

3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000071) has the molecular formula C31H57N7O10 and a molecular weight of 687.84 g/mol. Its IUPAC name is 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• PubChem CID: 19000071
• Molecular Formula: C31H57N7O10
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.42
• IUPAC Name: 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• SMILES: CC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
• InChI: InChI=1S/C31H57N7O10/c1-30(2,3)47-28(45)37-25(36-27(43)44)34-18-12-10-8-7-9-11-16-32-23(39)22-24(40)33-17-13-14-20-38(21-15-19-35-26(41)42)29(46)48-31(4,5)6/h35H,7-22H2,1-6H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)(H2,34,36,37,45)
• InChIKey: JWFKHCNOGPGYLE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 237.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The IUPAC name of 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000071) is 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

What is the SMILES notation for 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The canonical SMILES for 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCCCNC(=O)CC(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O.

What is the InChIKey of 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The InChIKey is JWFKHCNOGPGYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H57N7O10/c1-30(2,3)47-28(45)37-25(36-27(43)44)34-18-12-10-8-7-9-11-16-32-23(39)22-24(40)33-17-13-14-20-38(21-15-19-35-26(41)42)29(46)48-31(4,5)6/h35H,7-22H2,1-6H3,(H,32,39)(H,33,40)(H,41,42)(H,43,44)(H2,34,36,37,45).

What are the key properties of 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 687.84 g/mol, XLogP of 3.77, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).