methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate

C29H34F3N7O6 — CID 54672836

IUPACmethyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C29H34F3N7O6/c1-42-25(41)22(15-33)36-24(40)21-11-8-19-14-23(21)44-13-5-3-2-4-12-43-20-9-6-18(7-10-20)16-34-26-37-27(35-19)39-28(38-26)45-17-29(30,31)32/h6-11,14,22H,2-5,12-13,15-17,33H2,1H3,(H,36,40)(H2,34,35,37,38,39)/t22-/m0/s1
InChIKeyUXEHCBZTXLYMRG-QFIPXVFZSA-N
MW633.63 g/mol
LogP3.73
Rot. Bonds6

About methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate

methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate (PubChem CID 54672836) has the molecular formula C29H34F3N7O6 and a molecular weight of 633.63 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate
PubChem CID54672836
Molecular FormulaC29H34F3N7O6
Molecular Weight633.63 g/mol
Exact Mass633.25
IUPAC Namemethyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](CN)NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2
InChIInChI=1S/C29H34F3N7O6/c1-42-25(41)22(15-33)36-24(40)21-11-8-19-14-23(21)44-13-5-3-2-4-12-43-20-9-6-18(7-10-20)16-34-26-37-27(35-19)39-28(38-26)45-17-29(30,31)32/h6-11,14,22H,2-5,12-13,15-17,33H2,1H3,(H,36,40)(H2,34,35,37,38,39)/t22-/m0/s1
InChIKeyUXEHCBZTXLYMRG-QFIPXVFZSA-N
XLogP3.73
TPSA171.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4,5-dihydro-1H-imidazol-2-ylamino)-N-[4-(4,5-dihydro-1H-imidazol-2-ylamino)-2-propan-2-yloxyphenyl]-2-propan-2-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)
CID 172469056
CID 51351899
CID 51351899
CID 51351932
CID 51351932
19-[3-(Dimethylamino)-2,2-dimethylpropyl]-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3,5,7(28),10(27),11,13(26),21,24-nonaen-20-one
CID 51351972
CID 51351973
CID 51351973
Benzyl 22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaene-18-carboxylate
CID 51352009
2,2,2-trifluoro-N-[2-[22-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,21,30-heptazatetracyclo[21.2.2.210,13.13,7]triaconta-1(25),3,5,7(30),10(29),11,13(28),23,26-nonaen-18-yl]ethyl]acetamide
CID 51352010
CID 51352011
CID 51352011
5-(2,2,2-Trifluoroethoxy)spiro[14-oxa-2,4,6,8,19,28-hexazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),21,24-nonaene-9,1'-cyclopropane]-20-one
CID 51352012
CID 51352013
CID 51352013
CID 51352051
CID 51352051
CID 51352052
CID 51352052

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate (CID 54672836) is methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate is COC(=O)[C@H](CN)NC(=O)c1ccc2cc1OCCCCCCOc1ccc(cc1)CNc1nc(nc(OCC(F)(F)F)n1)N2.
What is the InChIKey of methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate?
The InChIKey is UXEHCBZTXLYMRG-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34F3N7O6/c1-42-25(41)22(15-33)36-24(40)21-11-8-19-14-23(21)44-13-5-3-2-4-12-43-20-9-6-18(7-10-20)16-34-26-37-27(35-19)39-28(38-26)45-17-29(30,31)32/h6-11,14,22H,2-5,12-13,15-17,33H2,1H3,(H,36,40)(H2,34,35,37,38,39)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate?
methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate has a molecular weight of 633.63 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[6-(2,2,2-trifluoroethoxy)-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl]amino]propanoate is sourced from PubChem (CID 54672836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).