(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C41H48F2N6O10 — CID 159421824

IUPAC(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C41H48F2N6O10/c1-22-12-32-41(56)57-20-29(39(54)48-11-5-7-31(48)40(55)47-10-4-3-6-30(47)37(52)44-23(2)38(53)49(32)19-22)46-36(51)28(15-25-13-26(42)18-27(43)14-25)45-35(50)17-24-8-9-33-34(16-24)59-21-58-33/h8-9,13-14,16,18,22-23,28-32H,3-7,10-12,15,17,19-21H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t22-,23+,28+,29+,30+,31+,32+/m1/s1
InChIKeyLPVZGONDSMZPIR-JMOLJZQUSA-N
MW822.86 g/mol
LogP1.12
Rot. Bonds7

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 159421824) has the molecular formula C41H48F2N6O10 and a molecular weight of 822.86 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID159421824
Molecular FormulaC41H48F2N6O10
Molecular Weight822.86 g/mol
Exact Mass822.34
IUPAC Name(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C41H48F2N6O10/c1-22-12-32-41(56)57-20-29(39(54)48-11-5-7-31(48)40(55)47-10-4-3-6-30(47)37(52)44-23(2)38(53)49(32)19-22)46-36(51)28(15-25-13-26(42)18-27(43)14-25)45-35(50)17-24-8-9-33-34(16-24)59-21-58-33/h8-9,13-14,16,18,22-23,28-32H,3-7,10-12,15,17,19-21H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t22-,23+,28+,29+,30+,31+,32+/m1/s1
InChIKeyLPVZGONDSMZPIR-JMOLJZQUSA-N
XLogP1.12
TPSA192.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500822.86
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-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)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 159421824) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-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)OC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cc3ccc4c(c3)OCO4)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is LPVZGONDSMZPIR-JMOLJZQUSA-N. The full InChI is InChI=1S/C41H48F2N6O10/c1-22-12-32-41(56)57-20-29(39(54)48-11-5-7-31(48)40(55)47-10-4-3-6-30(47)37(52)44-23(2)38(53)49(32)19-22)46-36(51)28(15-25-13-26(42)18-27(43)14-25)45-35(50)17-24-8-9-33-34(16-24)59-21-58-33/h8-9,13-14,16,18,22-23,28-32H,3-7,10-12,15,17,19-21H2,1-2H3,(H,44,52)(H,45,50)(H,46,51)/t22-,23+,28+,29+,30+,31+,32+/m1/s1.
What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 822.86 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 159421824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).