2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C29H49N5O4S — CID 172563555

IUPAC2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C29H49N5O4S/c1-4-25-19-26(5-2)21-27(20-25)24-39-18-7-30-28(36)22-33-13-11-32(16-17-35)10-8-31(6-3)9-12-34(15-14-33)23-29(37)38/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38)
InChIKeyIFLHPTBLDFKWHK-UHFFFAOYSA-N
MW563.81 g/mol
LogP1.69
Rot. Bonds14

About 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 172563555) has the molecular formula C29H49N5O4S and a molecular weight of 563.81 g/mol. Its IUPAC name is 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID172563555
Molecular FormulaC29H49N5O4S
Molecular Weight563.81 g/mol
Exact Mass563.35
IUPAC Name2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1
InChIInChI=1S/C29H49N5O4S/c1-4-25-19-26(5-2)21-27(20-25)24-39-18-7-30-28(36)22-33-13-11-32(16-17-35)10-8-31(6-3)9-12-34(15-14-33)23-29(37)38/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38)
InChIKeyIFLHPTBLDFKWHK-UHFFFAOYSA-N
XLogP1.69
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.81
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 172563555) is 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IFLHPTBLDFKWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O4S/c1-4-25-19-26(5-2)21-27(20-25)24-39-18-7-30-28(36)22-33-13-11-32(16-17-35)10-8-31(6-3)9-12-34(15-14-33)23-29(37)38/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38).
What are the key properties of 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 563.81 g/mol, XLogP of 1.69, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[(3,5-diethylphenyl)methylsulfanyl]ethylamino]-2-oxoethyl]-10-ethyl-7-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 172563555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).