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;ethane;formic acid;methanol

C35H67N5O7S — CID 172563554

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;ethane;formic acid;methanol
SMILESCC.CC.CCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1.CO.O=CO
InChIInChI=1S/C29H49N5O4S.2C2H6.CH2O2.CH4O/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;2*1-2;2-1-3;1-2/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38);2*1-2H3;1H,(H,2,3);2H,1H3
InChIKeyYZZRKOIKNPEMGS-UHFFFAOYSA-N
MW702.02 g/mol
LogP3.05
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;ethane;formic acid;methanol

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;ethane;formic acid;methanol (PubChem CID 172563554) has the molecular formula C35H67N5O7S and a molecular weight of 702.02 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;ethane;formic acid;methanol.

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;ethane;formic acid;methanol
PubChem CID172563554
Molecular FormulaC35H67N5O7S
Molecular Weight702.02 g/mol
Exact Mass701.48
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;ethane;formic acid;methanol
SMILESCC.CC.CCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1.CO.O=CO
InChIInChI=1S/C29H49N5O4S.2C2H6.CH2O2.CH4O/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;2*1-2;2-1-3;1-2/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38);2*1-2H3;1H,(H,2,3);2H,1H3
InChIKeyYZZRKOIKNPEMGS-UHFFFAOYSA-N
XLogP3.05
TPSA153.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.02
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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;ethane;formic acid;methanol with MolForge

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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;ethane;formic acid;methanol?
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;ethane;formic acid;methanol (CID 172563554) 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;ethane;formic acid;methanol.
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;ethane;formic acid;methanol?
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;ethane;formic acid;methanol is CC.CC.CCc1cc(CC)cc(CSCCNC(=O)CN2CCN(CC=O)CCN(CC)CCN(CC(=O)O)CC2)c1.CO.O=CO.
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;ethane;formic acid;methanol?
The InChIKey is YZZRKOIKNPEMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N5O4S.2C2H6.CH2O2.CH4O/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;2*1-2;2-1-3;1-2/h17,19-21H,4-16,18,22-24H2,1-3H3,(H,30,36)(H,37,38);2*1-2H3;1H,(H,2,3);2H,1H3.
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;ethane;formic acid;methanol?
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;ethane;formic acid;methanol has a molecular weight of 702.02 g/mol, XLogP of 3.05, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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;ethane;formic acid;methanol is sourced from PubChem (CID 172563554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).