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

C28H51N7O10 — CID 19000068

IUPAC3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C28H51N7O10/c1-27(2,3)44-25(42)34-22(33-24(40)41)31-16-10-8-7-9-14-29-20(36)21(37)30-15-11-12-18-35(19-13-17-32-23(38)39)26(43)45-28(4,5)6/h32H,7-19H2,1-6H3,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H2,31,33,34,42)
InChIKeyAXTDTYUILYLJIM-UHFFFAOYSA-N
MW645.76 g/mol
LogP2.60
Rot. Bonds16

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

3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (PubChem CID 19000068) has the molecular formula C28H51N7O10 and a molecular weight of 645.76 g/mol. Its IUPAC name is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
PubChem CID19000068
Molecular FormulaC28H51N7O10
Molecular Weight645.76 g/mol
Exact Mass645.37
IUPAC Name3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid
SMILESCC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O
InChIInChI=1S/C28H51N7O10/c1-27(2,3)44-25(42)34-22(33-24(40)41)31-16-10-8-7-9-14-29-20(36)21(37)30-15-11-12-18-35(19-13-17-32-23(38)39)26(43)45-28(4,5)6/h32H,7-19H2,1-6H3,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H2,31,33,34,42)
InChIKeyAXTDTYUILYLJIM-UHFFFAOYSA-N
XLogP2.60
TPSA237.09 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 52.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The IUPAC name of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid (CID 19000068) is 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid.
What is the SMILES notation for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The canonical SMILES for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is CC(C)(C)OC(=O)N/C(=N/CCCCCCNC(=O)C(=O)NCCCCN(CCCNC(=O)O)C(=O)OC(C)(C)C)NC(=O)O.
What is the InChIKey of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
The InChIKey is AXTDTYUILYLJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51N7O10/c1-27(2,3)44-25(42)34-22(33-24(40)41)31-16-10-8-7-9-14-29-20(36)21(37)30-15-11-12-18-35(19-13-17-32-23(38)39)26(43)45-28(4,5)6/h32H,7-19H2,1-6H3,(H,29,36)(H,30,37)(H,38,39)(H,40,41)(H2,31,33,34,42).
What are the key properties of 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid?
3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid has a molecular weight of 645.76 g/mol, XLogP of 2.60, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[6-[[(carboxyamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]hexylamino]-2-oxoacetyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylcarbamic acid is sourced from PubChem (CID 19000068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).