(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol

C28H26F3N3O3 — CID 162543064

IUPAC(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
SMILESNc1c2c(nc3cc(C(F)(F)F)ccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)15-4-5-16-18(10-15)33-23-17(22(16)32)11-27(36)20-9-14-3-6-19(35)24-21(14)26(27,25(23)37-24)7-8-34(20)12-13-1-2-13/h3-6,10,13,20,25,35-36H,1-2,7-9,11-12H2,(H2,32,33)/t20-,25+,26+,27-/m1/s1
InChIKeyIZLFXUMBHRDPFY-BQRPEJFJSA-N
MW509.53 g/mol
LogP4.24
Rot. Bonds2

About (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol

(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol (PubChem CID 162543064) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol.

Molecular Properties

Compound Name(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
PubChem CID162543064
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
SMILESNc1c2c(nc3cc(C(F)(F)F)ccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
InChIInChI=1S/C28H26F3N3O3/c29-28(30,31)15-4-5-16-18(10-15)33-23-17(22(16)32)11-27(36)20-9-14-3-6-19(35)24-21(14)26(27,25(23)37-24)7-8-34(20)12-13-1-2-13/h3-6,10,13,20,25,35-36H,1-2,7-9,11-12H2,(H2,32,33)/t20-,25+,26+,27-/m1/s1
InChIKeyIZLFXUMBHRDPFY-BQRPEJFJSA-N
XLogP4.24
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol with MolForge

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Related Compounds

(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-8-methyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol
CID 90804697
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
2-[(1R,2R,13S,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 6604846
2-[(1S,2S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 126479998
2-[(1S,13R,21R)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 100932295
2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]guanidine
CID 23328402
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-7-[3-(trifluoromethyl)phenyl]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 58615133
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(1S,2S,10R,18R)-19-(cyclopropylmethyl)-2,13-dihydroxy-11-oxa-6,8,19-triazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),12,14,16(22)-tetraene-5,7-dione
CID 12001847
(1S,2S,17R,25R)-7-chloro-26-(cyclopropylmethyl)-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene-2,20-diol
CID 54506972
22-(cyclopropylmethyl)-11,14-dioxa-22-azaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 4429

Frequently Asked Questions

What is the IUPAC name of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The IUPAC name of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol (CID 162543064) is (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol.
What is the SMILES notation for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The canonical SMILES for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol is Nc1c2c(nc3cc(C(F)(F)F)ccc13)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2.
What is the InChIKey of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
The InChIKey is IZLFXUMBHRDPFY-BQRPEJFJSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-28(30,31)15-4-5-16-18(10-15)33-23-17(22(16)32)11-27(36)20-9-14-3-6-19(35)24-21(14)26(27,25(23)37-24)7-8-34(20)12-13-1-2-13/h3-6,10,13,20,25,35-36H,1-2,7-9,11-12H2,(H2,32,33)/t20-,25+,26+,27-/m1/s1.
What are the key properties of (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol?
(1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol has a molecular weight of 509.53 g/mol, XLogP of 4.24, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,14R,22R)-5-amino-23-(cyclopropylmethyl)-9-(trifluoromethyl)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6(11),7,9,12,16,18,20(26)-octaene-2,17-diol is sourced from PubChem (CID 162543064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).