N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide

C22H44N6O4 — CID 118680843

IUPACN-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide
SMILESCCC(C)C(=O)NCCNC(=O)C(C)(CC)CC(C)(C)C(=O)NCCNC(=O)C(N)CN
InChIInChI=1S/C22H44N6O4/c1-7-15(3)17(29)25-9-12-28-20(32)22(6,8-2)14-21(4,5)19(31)27-11-10-26-18(30)16(24)13-23/h15-16H,7-14,23-24H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
InChIKeyPBKVAGRHMDBJNN-UHFFFAOYSA-N
MW456.63 g/mol
LogP-0.38
Rot. Bonds15

About N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide

N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide (PubChem CID 118680843) has the molecular formula C22H44N6O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide.

Molecular Properties

Compound NameN-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide
PubChem CID118680843
Molecular FormulaC22H44N6O4
Molecular Weight456.63 g/mol
Exact Mass456.34
IUPAC NameN-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide
SMILESCCC(C)C(=O)NCCNC(=O)C(C)(CC)CC(C)(C)C(=O)NCCNC(=O)C(N)CN
InChIInChI=1S/C22H44N6O4/c1-7-15(3)17(29)25-9-12-28-20(32)22(6,8-2)14-21(4,5)19(31)27-11-10-26-18(30)16(24)13-23/h15-16H,7-14,23-24H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)
InChIKeyPBKVAGRHMDBJNN-UHFFFAOYSA-N
XLogP-0.38
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide?
The IUPAC name of N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide (CID 118680843) is N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide.
What is the SMILES notation for N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide?
The canonical SMILES for N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide is CCC(C)C(=O)NCCNC(=O)C(C)(CC)CC(C)(C)C(=O)NCCNC(=O)C(N)CN.
What is the InChIKey of N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide?
The InChIKey is PBKVAGRHMDBJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O4/c1-7-15(3)17(29)25-9-12-28-20(32)22(6,8-2)14-21(4,5)19(31)27-11-10-26-18(30)16(24)13-23/h15-16H,7-14,23-24H2,1-6H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32).
What are the key properties of N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide?
N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide has a molecular weight of 456.63 g/mol, XLogP of -0.38, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-diaminopropanoylamino)ethyl]-4-ethyl-2,2,4-trimethyl-N'-[2-(2-methylbutanoylamino)ethyl]pentanediamide is sourced from PubChem (CID 118680843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).