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

C30H55N7O11 — CID 19000124

About 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000124) has the molecular formula C30H55N7O11 and a molecular weight of 689.81 g/mol. Its IUPAC name is 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• PubChem CID: 19000124
• Molecular Formula: C30H55N7O11
• Molecular Weight: 689.81 g/mol
• Exact Mass: 689.40
• IUPAC Name: 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
• SMILES: COC(C(=O)NCCCCCC/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/C30H55N7O11/c1-29(2,3)47-27(44)36-24(35-26(42)43)33-17-11-9-8-10-15-31-22(38)21(46-7)23(39)32-16-12-13-19-37(20-14-18-34-25(40)41)28(45)48-30(4,5)6/h21,34H,8-20H2,1-7H3,(H,31,38)(H,32,39)(H,40,41)(H,42,43)(H2,33,35,36,44)
• InChIKey: NUNMJQKFOAXSHI-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 246.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.81
LogP ≤ 5	2.62
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-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000124) is 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-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-methoxy-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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is COC(C(=O)NCCCCCC/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-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?

The InChIKey is NUNMJQKFOAXSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N7O11/c1-29(2,3)47-27(44)36-24(35-26(42)43)33-17-11-9-8-10-15-31-22(38)21(46-7)23(39)32-16-12-13-19-37(20-14-18-34-25(40)41)28(45)48-30(4,5)6/h21,34H,8-20H2,1-7H3,(H,31,38)(H,32,39)(H,40,41)(H,42,43)(H2,33,35,36,44).

What are the key properties of 3-[4-[[3-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-methoxy-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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 689.81 g/mol, XLogP of 2.62, 19 rotatable bonds, 7 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-methoxy-3-oxopropanoyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).