tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine

C58H76F4N12O10 — CID 161278293

IUPACtert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
SMILESC.C.C#CCN.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C28H34F2N6O5.C25H29F2N5O5.C3H5N.2CH4/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28;1-2-3-4;;/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20H,4-5,12-13,15H2,1-3H3,(H,29,35)(H,30,34);1H,3-4H2;2*1H4/t23-;20-;;;/m00.../s1
InChIKeyVESSNSIWBVASJY-WBKKLNTPSA-N
MW1177.31 g/mol
LogP9.64
Rot. Bonds25

About tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine

tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine (PubChem CID 161278293) has the molecular formula C58H76F4N12O10 and a molecular weight of 1177.31 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
PubChem CID161278293
Molecular FormulaC58H76F4N12O10
Molecular Weight1177.31 g/mol
Exact Mass1176.57
IUPAC Nametert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine
SMILESC.C.C#CCN.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)COc1c(F)cccc1F
InChIInChI=1S/C28H34F2N6O5.C25H29F2N5O5.C3H5N.2CH4/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28;1-2-3-4;;/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20H,4-5,12-13,15H2,1-3H3,(H,29,35)(H,30,34);1H,3-4H2;2*1H4/t23-;20-;;;/m00.../s1
InChIKeyVESSNSIWBVASJY-WBKKLNTPSA-N
XLogP9.64
TPSA318.97 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.31
LogP ≤ 59.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine?
The IUPAC name of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine (CID 161278293) is tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine.
What is the SMILES notation for tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine?
The canonical SMILES for tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine is C.C.C#CCN.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(-n2cc(CN)nn2)c1)C(=O)COc1c(F)cccc1F.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)c1cccc(N=[N+]=[N-])c1)C(=O)COc1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine?
The InChIKey is VESSNSIWBVASJY-WBKKLNTPSA-N. The full InChI is InChI=1S/C28H34F2N6O5.C25H29F2N5O5.C3H5N.2CH4/c1-28(2,3)41-27(39)32-13-5-4-12-23(24(37)17-40-25-21(29)10-7-11-22(25)30)33-26(38)18-8-6-9-20(14-18)36-16-19(15-31)34-35-36;1-25(2,3)37-24(35)29-13-5-4-12-20(21(33)15-36-22-18(26)10-7-11-19(22)27)30-23(34)16-8-6-9-17(14-16)31-32-28;1-2-3-4;;/h6-11,14,16,23H,4-5,12-13,15,17,31H2,1-3H3,(H,32,39)(H,33,38);6-11,14,20H,4-5,12-13,15H2,1-3H3,(H,29,35)(H,30,34);1H,3-4H2;2*1H4/t23-;20-;;;/m00.../s1.
What are the key properties of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine?
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine has a molecular weight of 1177.31 g/mol, XLogP of 9.64, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;methane;prop-2-yn-1-amine is sourced from PubChem (CID 161278293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).