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

C17H33N7O4 — CID 90275253

IUPAC2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C17H33N7O4/c1-14(25)10-21-2-4-22(11-15(18)26)6-8-24(13-17(20)28)9-7-23(5-3-21)12-16(19)27/h2-13H2,1H3,(H2,18,26)(H2,19,27)(H2,20,28)
InChIKeyPUBHVPUSRBGDAB-UHFFFAOYSA-N
MW399.50 g/mol
LogP-3.75
Rot. Bonds8

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

2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 90275253) has the molecular formula C17H33N7O4 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
PubChem CID90275253
Molecular FormulaC17H33N7O4
Molecular Weight399.50 g/mol
Exact Mass399.26
IUPAC Name2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
SMILESCC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1
InChIInChI=1S/C17H33N7O4/c1-14(25)10-21-2-4-22(11-15(18)26)6-8-24(13-17(20)28)9-7-23(5-3-21)12-16(19)27/h2-13H2,1H3,(H2,18,26)(H2,19,27)(H2,20,28)
InChIKeyPUBHVPUSRBGDAB-UHFFFAOYSA-N
XLogP-3.75
TPSA159.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 5-3.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The IUPAC name of 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 90275253) is 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.
What is the SMILES notation for 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The canonical SMILES for 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is CC(=O)CN1CCN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CC1.
What is the InChIKey of 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
The InChIKey is PUBHVPUSRBGDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N7O4/c1-14(25)10-21-2-4-22(11-15(18)26)6-8-24(13-17(20)28)9-7-23(5-3-21)12-16(19)27/h2-13H2,1H3,(H2,18,26)(H2,19,27)(H2,20,28).
What are the key properties of 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?
2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 399.50 g/mol, XLogP of -3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-amino-2-oxoethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 90275253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).