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

C90H104F4N20O12 — CID 160612314

IUPACtert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine
SMILESC#CCN.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(-n5cc(CN)nn5)c4)c(F)c3)cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(N=[N+]=[N-])c4)c(F)c3)cc2)cc1
InChIInChI=1S/C45H52F2N10O6.C42H47F2N9O6.C3H5N/c1-45(2,3)63-44(61)50-21-7-6-11-39(51-43(60)31-9-8-10-36(25-31)57-27-34(26-48)54-55-57)40(58)28-62-41-37(46)23-29(24-38(41)47)20-22-49-42(59)30-12-14-32(15-13-30)52-53-33-16-18-35(19-17-33)56(4)5;1-42(2,3)59-41(57)47-21-7-6-11-36(48-40(56)29-9-8-10-32(25-29)51-52-45)37(54)26-58-38-34(43)23-27(24-35(38)44)20-22-46-39(55)28-12-14-30(15-13-28)49-50-31-16-18-33(19-17-31)53(4)5;1-2-3-4/h8-10,12-19,23-25,27,39H,6-7,11,20-22,26,28,48H2,1-5H3,(H,49,59)(H,50,61)(H,51,60);8-10,12-19,23-25,36H,6-7,11,20-22,26H2,1-5H3,(H,46,55)(H,47,57)(H,48,56);1H,3-4H2/b53-52+;50-49+;/t39-;36-;/m00./s1
InChIKeyRFQLUEHCTDCJPQ-WKHIDIACSA-N
MW1733.94 g/mol
LogP15.28
Rot. Bonds39

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

tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine (PubChem CID 160612314) has the molecular formula C90H104F4N20O12 and a molecular weight of 1733.94 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine
PubChem CID160612314
Molecular FormulaC90H104F4N20O12
Molecular Weight1733.94 g/mol
Exact Mass1732.81
IUPAC Nametert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine
SMILESC#CCN.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(-n5cc(CN)nn5)c4)c(F)c3)cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(N=[N+]=[N-])c4)c(F)c3)cc2)cc1
InChIInChI=1S/C45H52F2N10O6.C42H47F2N9O6.C3H5N/c1-45(2,3)63-44(61)50-21-7-6-11-39(51-43(60)31-9-8-10-36(25-31)57-27-34(26-48)54-55-57)40(58)28-62-41-37(46)23-29(24-38(41)47)20-22-49-42(59)30-12-14-32(15-13-30)52-53-33-16-18-35(19-17-33)56(4)5;1-42(2,3)59-41(57)47-21-7-6-11-36(48-40(56)29-9-8-10-32(25-29)51-52-45)37(54)26-58-38-34(43)23-27(24-35(38)44)20-22-46-39(55)28-12-14-30(15-13-28)49-50-31-16-18-33(19-17-31)53(4)5;1-2-3-4/h8-10,12-19,23-25,27,39H,6-7,11,20-22,26,28,48H2,1-5H3,(H,49,59)(H,50,61)(H,51,60);8-10,12-19,23-25,36H,6-7,11,20-22,26H2,1-5H3,(H,46,55)(H,47,57)(H,48,56);1H,3-4H2/b53-52+;50-49+;/t39-;36-;/m00./s1
InChIKeyRFQLUEHCTDCJPQ-WKHIDIACSA-N
XLogP15.28
TPSA433.09 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds39
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001733.94
LogP ≤ 515.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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

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Related Compounds

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
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate;[3-[[(3R)-1-(2,6-difluorophenoxy)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoheptan-3-yl]carbamoyl]phenyl]imino-iminoazanium
CID 159225557
tert-butyl N-[5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356503
tert-butyl N-[(5R)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-(2,6-difluorophenoxy)-6-oxoheptyl]carbamate
CID 134356549
2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 174867206
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-chloro-6-oxoheptyl]carbamate;chloro(iodo)methane;methyl (2S)-2-[(3-azidobenzoyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 159225206
tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-diazo-6-oxoheptyl]carbamate
CID 131746940
N-[(3S)-7-amino-2-oxo-1-(2,3,6-trifluoro-5-methylphenoxy)heptan-3-yl]-3-azidobenzamide
CID 121262754
3-amino-N-[7-amino-1-[4-[[(4-aminobenzoyl)amino]methyl]-2,6-difluorophenoxy]-2-oxoheptan-3-yl]benzamide
CID 142307555
N-[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]-3-[4-[[3-[2-[2-[2-[2-[5-[(2S,4S)-4-(carbamoylamino)thiolan-2-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]triazol-1-yl]benzamide
CID 134356754
(2Z)-1-[6-[[1-[3-[[7-amino-1-(2,6-difluorophenoxy)-2-oxoheptan-3-yl]carbamoyl]phenyl]triazol-4-yl]methylamino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
CID 134356772
tert-butyl N-[2-[[3-(tetrazol-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine?
The IUPAC name of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine (CID 160612314) is tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;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-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine?
The canonical SMILES for tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine is C#CCN.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(-n5cc(CN)nn5)c4)c(F)c3)cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(C(=O)NCCc3cc(F)c(OCC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c4cccc(N=[N+]=[N-])c4)c(F)c3)cc2)cc1.
What is the InChIKey of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine?
The InChIKey is RFQLUEHCTDCJPQ-WKHIDIACSA-N. The full InChI is InChI=1S/C45H52F2N10O6.C42H47F2N9O6.C3H5N/c1-45(2,3)63-44(61)50-21-7-6-11-39(51-43(60)31-9-8-10-36(25-31)57-27-34(26-48)54-55-57)40(58)28-62-41-37(46)23-29(24-38(41)47)20-22-49-42(59)30-12-14-32(15-13-30)52-53-33-16-18-35(19-17-33)56(4)5;1-42(2,3)59-41(57)47-21-7-6-11-36(48-40(56)29-9-8-10-32(25-29)51-52-45)37(54)26-58-38-34(43)23-27(24-35(38)44)20-22-46-39(55)28-12-14-30(15-13-28)49-50-31-16-18-33(19-17-31)53(4)5;1-2-3-4/h8-10,12-19,23-25,27,39H,6-7,11,20-22,26,28,48H2,1-5H3,(H,49,59)(H,50,61)(H,51,60);8-10,12-19,23-25,36H,6-7,11,20-22,26H2,1-5H3,(H,46,55)(H,47,57)(H,48,56);1H,3-4H2/b53-52+;50-49+;/t39-;36-;/m00./s1.
What are the key properties of tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine?
tert-butyl N-[(5S)-5-[[3-[4-(aminomethyl)triazol-1-yl]benzoyl]amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine has a molecular weight of 1733.94 g/mol, XLogP of 15.28, 39 rotatable bonds, 8 hydrogen bond donors, and 24 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-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(3-azidobenzoyl)amino]-7-[4-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethyl]-2,6-difluorophenoxy]-6-oxoheptyl]carbamate;prop-2-yn-1-amine is sourced from PubChem (CID 160612314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).