N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide

C20H35N5O5 — CID 174193432

IUPACN-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CC(=O)N1CCN(C(=O)CN(C)C(=O)CNC(C)(C)C)CC1
InChIInChI=1S/C20H35N5O5/c1-15(26)11-16(27)22(5)13-18(29)24-7-9-25(10-8-24)19(30)14-23(6)17(28)12-21-20(2,3)4/h21H,7-14H2,1-6H3
InChIKeyPVJYAKYILRALHX-UHFFFAOYSA-N
MW425.53 g/mol
LogP-1.06
Rot. Bonds8

About N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide

N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide (PubChem CID 174193432) has the molecular formula C20H35N5O5 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide
PubChem CID174193432
Molecular FormulaC20H35N5O5
Molecular Weight425.53 g/mol
Exact Mass425.26
IUPAC NameN-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide
SMILESCC(=O)CC(=O)N(C)CC(=O)N1CCN(C(=O)CN(C)C(=O)CNC(C)(C)C)CC1
InChIInChI=1S/C20H35N5O5/c1-15(26)11-16(27)22(5)13-18(29)24-7-9-25(10-8-24)19(30)14-23(6)17(28)12-21-20(2,3)4/h21H,7-14H2,1-6H3
InChIKeyPVJYAKYILRALHX-UHFFFAOYSA-N
XLogP-1.06
TPSA110.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide?
The IUPAC name of N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide (CID 174193432) is N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide.
What is the SMILES notation for N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide?
The canonical SMILES for N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide is CC(=O)CC(=O)N(C)CC(=O)N1CCN(C(=O)CN(C)C(=O)CNC(C)(C)C)CC1.
What is the InChIKey of N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide?
The InChIKey is PVJYAKYILRALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O5/c1-15(26)11-16(27)22(5)13-18(29)24-7-9-25(10-8-24)19(30)14-23(6)17(28)12-21-20(2,3)4/h21H,7-14H2,1-6H3.
What are the key properties of N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide?
N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide has a molecular weight of 425.53 g/mol, XLogP of -1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-[[2-(tert-butylamino)acetyl]-methylamino]acetyl]piperazin-1-yl]-2-oxoethyl]-N-methyl-3-oxobutanamide is sourced from PubChem (CID 174193432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).