(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C42H50F2N6O10 — CID 153015153

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C42H50F2N6O10/c1-22-13-32-42(57)60-24(3)36(41(56)48-9-4-5-31(48)40(55)49-10-12-58-21-33(49)38(53)45-23(2)39(54)50(32)20-22)47-37(52)30(16-26-14-28(43)19-29(44)15-26)46-35(51)18-25-6-7-27-8-11-59-34(27)17-25/h6-7,14-15,17,19,22-24,30-33,36H,4-5,8-13,16,18,20-21H2,1-3H3,(H,45,53)(H,46,51)(H,47,52)/t22-,23+,24+,30+,31+,32+,33+,36+/m1/s1
InChIKeyVAVHLIDALKPHMZ-IKOBSJLISA-N
MW836.89 g/mol
LogP0.56
Rot. Bonds7

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 153015153) has the molecular formula C42H50F2N6O10 and a molecular weight of 836.89 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID153015153
Molecular FormulaC42H50F2N6O10
Molecular Weight836.89 g/mol
Exact Mass836.36
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C42H50F2N6O10/c1-22-13-32-42(57)60-24(3)36(41(56)48-9-4-5-31(48)40(55)49-10-12-58-21-33(49)38(53)45-23(2)39(54)50(32)20-22)47-37(52)30(16-26-14-28(43)19-29(44)15-26)46-35(51)18-25-6-7-27-8-11-59-34(27)17-25/h6-7,14-15,17,19,22-24,30-33,36H,4-5,8-13,16,18,20-21H2,1-3H3,(H,45,53)(H,46,51)(H,47,52)/t22-,23+,24+,30+,31+,32+,33+,36+/m1/s1
InChIKeyVAVHLIDALKPHMZ-IKOBSJLISA-N
XLogP0.56
TPSA192.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.89
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 153015153) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCC4)C(=O)N3CCC[C@H]3C(=O)N3CCOC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is VAVHLIDALKPHMZ-IKOBSJLISA-N. The full InChI is InChI=1S/C42H50F2N6O10/c1-22-13-32-42(57)60-24(3)36(41(56)48-9-4-5-31(48)40(55)49-10-12-58-21-33(49)38(53)45-23(2)39(54)50(32)20-22)47-37(52)30(16-26-14-28(43)19-29(44)15-26)46-35(51)18-25-6-7-27-8-11-59-34(27)17-25/h6-7,14-15,17,19,22-24,30-33,36H,4-5,8-13,16,18,20-21H2,1-3H3,(H,45,53)(H,46,51)(H,47,52)/t22-,23+,24+,30+,31+,32+,33+,36+/m1/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 836.89 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,5-difluorophenyl)-2-[[2-(2,3-dihydro-1-benzofuran-6-yl)acetyl]amino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11,24-dioxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 153015153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).