ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C34H69N5O9S — CID 142939651

IUPACethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESC.CC.CSCCC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=CO
InChIInChI=1S/C30H57N5O7S.C2H6.CH2O2.CH4/c1-23(12-21-43-11)31-24(36)22-32-13-15-33(25(37)40-28(2,3)4)17-19-35(27(39)42-30(8,9)10)20-18-34(16-14-32)26(38)41-29(5,6)7;1-2;2-1-3;/h23H,12-22H2,1-11H3,(H,31,36);1-2H3;1H,(H,2,3);1H4
InChIKeyQSTQJMHSYAWQCD-UHFFFAOYSA-N
MW724.02 g/mol
LogP5.63
Rot. Bonds6

About ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 142939651) has the molecular formula C34H69N5O9S and a molecular weight of 724.02 g/mol. Its IUPAC name is ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Nameethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID142939651
Molecular FormulaC34H69N5O9S
Molecular Weight724.02 g/mol
Exact Mass723.48
IUPAC Nameethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESC.CC.CSCCC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=CO
InChIInChI=1S/C30H57N5O7S.C2H6.CH2O2.CH4/c1-23(12-21-43-11)31-24(36)22-32-13-15-33(25(37)40-28(2,3)4)17-19-35(27(39)42-30(8,9)10)20-18-34(16-14-32)26(38)41-29(5,6)7;1-2;2-1-3;/h23H,12-22H2,1-11H3,(H,31,36);1-2H3;1H,(H,2,3);1H4
InChIKeyQSTQJMHSYAWQCD-UHFFFAOYSA-N
XLogP5.63
TPSA158.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.02
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate with MolForge

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Related Compounds

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tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
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4-O-tert-butyl 1-O-propan-2-yl piperazine-1,4-dicarboxylate;formic acid
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(2S)-6-amino-2-[[2-[4,7,10-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoic acid
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tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
CID 95636021
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
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tert-butyl 4-(3-bromo-4-oxobutyl)piperazine-1-carboxylate
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tert-butyl 4-[2-(5-methylhexan-2-ylamino)ethyl]piperazine-1-carboxylate
CID 107243559
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
CID 11325452
tert-butyl 4-ethylpiperazine-1-carboxylate
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tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324

Frequently Asked Questions

What is the IUPAC name of ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 142939651) is ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is C.CC.CSCCC(C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.O=CO.
What is the InChIKey of ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is QSTQJMHSYAWQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N5O7S.C2H6.CH2O2.CH4/c1-23(12-21-43-11)31-24(36)22-32-13-15-33(25(37)40-28(2,3)4)17-19-35(27(39)42-30(8,9)10)20-18-34(16-14-32)26(38)41-29(5,6)7;1-2;2-1-3;/h23H,12-22H2,1-11H3,(H,31,36);1-2H3;1H,(H,2,3);1H4.
What are the key properties of ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 724.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 142939651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).