1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea

C16H34N10O5 — CID 20760997

IUPAC1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea
SMILESCNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(C)NC(=O)NC
InChIInChI=1S/C16H34N10O5/c1-8(23-13(28)18-3)10(25-15(30)20-5)11(26-16(31)21-6)9(24-14(29)19-4)7-22-12(27)17-2/h8-11H,7H2,1-6H3,(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30)(H2,21,26,31)
InChIKeyKNSUUMXHIJGAHB-UHFFFAOYSA-N
MW446.51 g/mol
LogP-2.87
Rot. Bonds9

About 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea

1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea (PubChem CID 20760997) has the molecular formula C16H34N10O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea
PubChem CID20760997
Molecular FormulaC16H34N10O5
Molecular Weight446.51 g/mol
Exact Mass446.27
IUPAC Name1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea
SMILESCNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(C)NC(=O)NC
InChIInChI=1S/C16H34N10O5/c1-8(23-13(28)18-3)10(25-15(30)20-5)11(26-16(31)21-6)9(24-14(29)19-4)7-22-12(27)17-2/h8-11H,7H2,1-6H3,(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30)(H2,21,26,31)
InChIKeyKNSUUMXHIJGAHB-UHFFFAOYSA-N
XLogP-2.87
TPSA205.65 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 5-2.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea?
The IUPAC name of 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea (CID 20760997) is 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea.
What is the SMILES notation for 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea?
The canonical SMILES for 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea is CNC(=O)NCC(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)C(C)NC(=O)NC.
What is the InChIKey of 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea?
The InChIKey is KNSUUMXHIJGAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N10O5/c1-8(23-13(28)18-3)10(25-15(30)20-5)11(26-16(31)21-6)9(24-14(29)19-4)7-22-12(27)17-2/h8-11H,7H2,1-6H3,(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30)(H2,21,26,31).
What are the key properties of 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea?
1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea has a molecular weight of 446.51 g/mol, XLogP of -2.87, 9 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1,2-bis(methylcarbamoylamino)ethyl]-2,3-bis(methylcarbamoylamino)butyl]-3-methylurea is sourced from PubChem (CID 20760997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).