2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid

C28H40N8O7 — CID 69175265

IUPAC2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CNc2nc(NCc3cccc(C(=O)NCCNC(=O)O)c3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H40N8O7/c1-28(2,3)43-27(40)34-15-19-9-7-18(8-10-19)14-31-23-22(36(41)42)17-33-25(35-23)32-16-20-5-4-6-21(13-20)24(37)29-11-12-30-26(38)39/h4-6,13,17-19,30H,7-12,14-16H2,1-3H3,(H,29,37)(H,34,40)(H,38,39)(H2,31,32,33,35)
InChIKeyUZCYEHROLNIEHB-UHFFFAOYSA-N
MW600.68 g/mol
LogP3.74
Rot. Bonds13

About 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid

2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid (PubChem CID 69175265) has the molecular formula C28H40N8O7 and a molecular weight of 600.68 g/mol. Its IUPAC name is 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
PubChem CID69175265
Molecular FormulaC28H40N8O7
Molecular Weight600.68 g/mol
Exact Mass600.30
IUPAC Name2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
SMILESCC(C)(C)OC(=O)NCC1CCC(CNc2nc(NCc3cccc(C(=O)NCCNC(=O)O)c3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H40N8O7/c1-28(2,3)43-27(40)34-15-19-9-7-18(8-10-19)14-31-23-22(36(41)42)17-33-25(35-23)32-16-20-5-4-6-21(13-20)24(37)29-11-12-30-26(38)39/h4-6,13,17-19,30H,7-12,14-16H2,1-3H3,(H,29,37)(H,34,40)(H,38,39)(H2,31,32,33,35)
InChIKeyUZCYEHROLNIEHB-UHFFFAOYSA-N
XLogP3.74
TPSA209.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.68
LogP ≤ 53.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid (CID 69175265) is 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid is CC(C)(C)OC(=O)NCC1CCC(CNc2nc(NCc3cccc(C(=O)NCCNC(=O)O)c3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid?
The InChIKey is UZCYEHROLNIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O7/c1-28(2,3)43-27(40)34-15-19-9-7-18(8-10-19)14-31-23-22(36(41)42)17-33-25(35-23)32-16-20-5-4-6-21(13-20)24(37)29-11-12-30-26(38)39/h4-6,13,17-19,30H,7-12,14-16H2,1-3H3,(H,29,37)(H,34,40)(H,38,39)(H2,31,32,33,35).
What are the key properties of 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid?
2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid has a molecular weight of 600.68 g/mol, XLogP of 3.74, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid is sourced from PubChem (CID 69175265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).