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

C32H59N7O11 — CID 19000058

About 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000058) has the molecular formula C32H59N7O11 and a molecular weight of 717.86 g/mol. Its IUPAC name is 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• PubChem CID: 19000058
• Molecular Formula: C32H59N7O11
• Molecular Weight: 717.86 g/mol
• Exact Mass: 717.43
• IUPAC Name: 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• SMILES: COC(C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H59N7O11/c1-31(2,3)49-29(46)38-26(37-28(44)45)35-19-13-11-9-8-10-12-17-33-24(40)23(48-7)25(41)34-18-14-15-21-39(22-16-20-36-27(42)43)30(47)50-32(4,5)6/h23,36H,8-22H2,1-7H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45)(H2,35,37,38,46)
• InChIKey: UAHMEMRSSMDASZ-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 246.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.86
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	7
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-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000058) is 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-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]-2-methoxy-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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is COC(C(=O)NCCCCCCCC/N=C(\NC(=O)O)NC(=O)OC(C)(C)C)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C.

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

The InChIKey is UAHMEMRSSMDASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N7O11/c1-31(2,3)49-29(46)38-26(37-28(44)45)35-19-13-11-9-8-10-12-17-33-24(40)23(48-7)25(41)34-18-14-15-21-39(22-16-20-36-27(42)43)30(47)50-32(4,5)6/h23,36H,8-22H2,1-7H3,(H,33,40)(H,34,41)(H,42,43)(H,44,45)(H2,35,37,38,46).

What are the key properties of 3-[4-[[3-[8-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]octylamino]-2-methoxy-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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 717.86 g/mol, XLogP of 3.40, 21 rotatable bonds, 7 hydrogen bond donors, and 10 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]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).