ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate

C28H26FN5O4 — CID 171529280

IUPACethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate
SMILESCCOC(=O)c1nn(CC2CC2)c2c1Oc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N
InChIInChI=1S/C28H26FN5O4/c1-3-36-28(35)24-26-25(34(33-24)14-16-6-7-16)17-11-22(27(30)32-13-17)37-15(2)20-12-18(29)8-9-19(20)23-21(38-26)5-4-10-31-23/h4-5,8-13,15-16H,3,6-7,14H2,1-2H3,(H2,30,32)/t15-/m1/s1
InChIKeyADGKDJPNHYBLNM-OAHLLOKOSA-N
MW515.55 g/mol
LogP5.56
Rot. Bonds4

About ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate

ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate (PubChem CID 171529280) has the molecular formula C28H26FN5O4 and a molecular weight of 515.55 g/mol. Its IUPAC name is ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate.

Molecular Properties

Compound Nameethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate
PubChem CID171529280
Molecular FormulaC28H26FN5O4
Molecular Weight515.55 g/mol
Exact Mass515.20
IUPAC Nameethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate
SMILESCCOC(=O)c1nn(CC2CC2)c2c1Oc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N
InChIInChI=1S/C28H26FN5O4/c1-3-36-28(35)24-26-25(34(33-24)14-16-6-7-16)17-11-22(27(30)32-13-17)37-15(2)20-12-18(29)8-9-19(20)23-21(38-26)5-4-10-31-23/h4-5,8-13,15-16H,3,6-7,14H2,1-2H3,(H2,30,32)/t15-/m1/s1
InChIKeyADGKDJPNHYBLNM-OAHLLOKOSA-N
XLogP5.56
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate?
The IUPAC name of ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate (CID 171529280) is ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate.
What is the SMILES notation for ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate?
The canonical SMILES for ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate is CCOC(=O)c1nn(CC2CC2)c2c1Oc1cccnc1-c1ccc(F)cc1[C@@H](C)Oc1cc-2cnc1N.
What is the InChIKey of ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate?
The InChIKey is ADGKDJPNHYBLNM-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H26FN5O4/c1-3-36-28(35)24-26-25(34(33-24)14-16-6-7-16)17-11-22(27(30)32-13-17)37-15(2)20-12-18(29)8-9-19(20)23-21(38-26)5-4-10-31-23/h4-5,8-13,15-16H,3,6-7,14H2,1-2H3,(H2,30,32)/t15-/m1/s1.
What are the key properties of ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate?
ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate has a molecular weight of 515.55 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (20R)-23-amino-3-(cyclopropylmethyl)-17-fluoro-20-methyl-7,21-dioxa-3,4,12,24-tetrazapentacyclo[20.3.1.02,6.08,13.014,19]hexacosa-1(26),2(6),4,8(13),9,11,14(19),15,17,22,24-undecaene-5-carboxylate is sourced from PubChem (CID 171529280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).