4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid

C21H39N5O4 — CID 129148571

IUPAC4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid

SMILESCCN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1

InChIInChI=1S/C21H39N5O4/c1-2-24-12-14-25(15-13-24)16-18-6-5-11-26(18)17-20(28)23-9-3-7-19(27)22-10-4-8-21(29)30/h18H,2-17H2,1H3,(H,22,27)(H,23,28)(H,29,30)/i5+1,6+1,7+1,8+1,11+1,16+1,17+1,18+1,20+1,25+1,26+1

InChIKeyIJAJNFQZANTDQA-VRUUYEOTSA-N

MW436.49 g/mol

LogP-0.03

Rot. Bonds13

About 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid

4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid (PubChem CID 129148571) has the molecular formula C21H39N5O4 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid.

Molecular Properties

Compound Name	4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid
PubChem CID	129148571
Molecular Formula	C21H39N5O4
Molecular Weight	436.49 g/mol
Exact Mass	436.32
IUPAC Name	4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid
SMILES	CCN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1
InChI	InChI=1S/C21H39N5O4/c1-2-24-12-14-25(15-13-24)16-18-6-5-11-26(18)17-20(28)23-9-3-7-19(27)22-10-4-8-21(29)30/h18H,2-17H2,1H3,(H,22,27)(H,23,28)(H,29,30)/i5+1,6+1,7+1,8+1,11+1,16+1,17+1,18+1,20+1,25+1,26+1
InChIKey	IJAJNFQZANTDQA-VRUUYEOTSA-N
XLogP	-0.03
TPSA	105.22 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid?

The IUPAC name of 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid (CID 129148571) is 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid.

What is the SMILES notation for 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid?

The canonical SMILES for 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid is CCN1CC[15N]([13CH2][13CH]2[13CH2][13CH2][13CH2][15N]2[13CH2][13C](=O)NCC[13CH2]C(=O)NCC[13CH2]C(=O)O)CC1.

What is the InChIKey of 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid?

The InChIKey is IJAJNFQZANTDQA-VRUUYEOTSA-N. The full InChI is InChI=1S/C21H39N5O4/c1-2-24-12-14-25(15-13-24)16-18-6-5-11-26(18)17-20(28)23-9-3-7-19(27)22-10-4-8-21(29)30/h18H,2-17H2,1H3,(H,22,27)(H,23,28)(H,29,30)/i5+1,6+1,7+1,8+1,11+1,16+1,17+1,18+1,20+1,25+1,26+1.

What are the key properties of 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid?

4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid has a molecular weight of 436.49 g/mol, XLogP of -0.03, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[2-[(4-ethyl-(115N)1,4-diazinan-1-yl)(113C)methyl](2,3,4,5-13C4,115N)azolidin-1-yl]acetyl]amino](213C)butanoylamino](213C)butanoic acid is sourced from PubChem (CID 129148571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).