2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C17H33N7O4 — CID 177035942

IUPAC2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(=O)CN1CCN(CCN=O)CCN(CCN=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C17H33N7O4/c1-16(25)14-23-10-8-21(4-2-19-27)6-7-22(5-3-20-28)9-11-24(13-12-23)15-17(18)26/h2-15H2,1H3,(H2,18,26)
InChIKeyRGSXAEKBHPUCAJ-UHFFFAOYSA-N
MW399.50 g/mol
LogP-1.18
Rot. Bonds10

About 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 177035942) has the molecular formula C17H33N7O4 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID177035942
Molecular FormulaC17H33N7O4
Molecular Weight399.50 g/mol
Exact Mass399.26
IUPAC Name2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(=O)CN1CCN(CCN=O)CCN(CCN=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C17H33N7O4/c1-16(25)14-23-10-8-21(4-2-19-27)6-7-22(5-3-20-28)9-11-24(13-12-23)15-17(18)26/h2-15H2,1H3,(H2,18,26)
InChIKeyRGSXAEKBHPUCAJ-UHFFFAOYSA-N
XLogP-1.18
TPSA131.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
λ2-plumbane;2-[4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 163474801
2-[7-(2-amino-2-oxoethyl)-4,10-bis(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 101001022
2-[7-(2-amino-2-oxoethyl)-4-[2-(azidomethylamino)-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide;gadolinium
CID 59766032
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]acetamide
CID 43252657
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]acetamide
CID 63309616
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-(3-methylimidazolidin-1-yl)acetamide
CID 11299041
2-(azetidin-1-yl)acetamide
CID 18923030
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170255326
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 177035942) is 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(=O)CN1CCN(CCN=O)CCN(CCN=O)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is RGSXAEKBHPUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O4/c1-16(25)14-23-10-8-21(4-2-19-27)6-7-22(5-3-20-28)9-11-24(13-12-23)15-17(18)26/h2-15H2,1H3,(H2,18,26).
What are the key properties of 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of -1.18, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-nitrosoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 177035942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).