ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

C25H44N6O7 — CID 69418963

IUPACethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCCOC(=O)CN(CC(CNCCCCCCN)NC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C25H44N6O7/c1-6-37-21(33)17-30(20(32)16-31-14-18(2)22(34)29-23(31)35)15-19(28-24(36)38-25(3,4)5)13-27-12-10-8-7-9-11-26/h14,19,27H,6-13,15-17,26H2,1-5H3,(H,28,36)(H,29,34,35)
InChIKeyWRPLGMPSCSDZTF-UHFFFAOYSA-N
MW540.66 g/mol
LogP0.24
Rot. Bonds16

About ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate

ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (PubChem CID 69418963) has the molecular formula C25H44N6O7 and a molecular weight of 540.66 g/mol. Its IUPAC name is ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
PubChem CID69418963
Molecular FormulaC25H44N6O7
Molecular Weight540.66 g/mol
Exact Mass540.33
IUPAC Nameethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
SMILESCCOC(=O)CN(CC(CNCCCCCCN)NC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C25H44N6O7/c1-6-37-21(33)17-30(20(32)16-31-14-18(2)22(34)29-23(31)35)15-19(28-24(36)38-25(3,4)5)13-27-12-10-8-7-9-11-26/h14,19,27H,6-13,15-17,26H2,1-5H3,(H,28,36)(H,29,34,35)
InChIKeyWRPLGMPSCSDZTF-UHFFFAOYSA-N
XLogP0.24
TPSA177.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate (CID 69418963) is ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is CCOC(=O)CN(CC(CNCCCCCCN)NC(=O)OC(C)(C)C)C(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
The InChIKey is WRPLGMPSCSDZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N6O7/c1-6-37-21(33)17-30(20(32)16-31-14-18(2)22(34)29-23(31)35)15-19(28-24(36)38-25(3,4)5)13-27-12-10-8-7-9-11-26/h14,19,27H,6-13,15-17,26H2,1-5H3,(H,28,36)(H,29,34,35).
What are the key properties of ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate?
ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate has a molecular weight of 540.66 g/mol, XLogP of 0.24, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(6-aminohexylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate is sourced from PubChem (CID 69418963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).