(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

C40H49F2N7O9 — CID 134213494

IUPAC(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@H]1CC2COC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H49F2N7O9/c1-22-12-28-19-56-20-30(38(53)48-11-5-7-32(48)39(54)47-10-4-3-6-31(47)36(51)43-23(2)37(52)49(28)18-22)45-35(50)29(15-24-13-25(41)16-26(42)14-24)46-40(55)44-27-8-9-33-34(17-27)58-21-57-33/h8-9,13-14,16-17,22-23,28-32H,3-7,10-12,15,18-21H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,55)/t22-,23-,28?,29-,30-,31?,32?/m0/s1
InChIKeyHFJXRCAYIAXZDK-QNZNTSLFSA-N
MW809.87 g/mol
LogP2.06
Rot. Bonds6

About (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide

(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 134213494) has the molecular formula C40H49F2N7O9 and a molecular weight of 809.87 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
PubChem CID134213494
Molecular FormulaC40H49F2N7O9
Molecular Weight809.87 g/mol
Exact Mass809.36
IUPAC Name(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
SMILESC[C@H]1CC2COC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C40H49F2N7O9/c1-22-12-28-19-56-20-30(38(53)48-11-5-7-32(48)39(54)47-10-4-3-6-31(47)36(51)43-23(2)37(52)49(28)18-22)45-35(50)29(15-24-13-25(41)16-26(42)14-24)46-40(55)44-27-8-9-33-34(17-27)58-21-57-33/h8-9,13-14,16-17,22-23,28-32H,3-7,10-12,15,18-21H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,55)/t22-,23-,28?,29-,30-,31?,32?/m0/s1
InChIKeyHFJXRCAYIAXZDK-QNZNTSLFSA-N
XLogP2.06
TPSA187.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.87
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide with MolForge

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Related Compounds

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CID 18578323
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S,21R)-21-hydroxy-4,9,13,16,17-pentamethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117927773
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(3S,9S,10S,13S,19S,22S)-10,19-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 117927852
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9R,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117927868
(2S)-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]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117927883
(2S)-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]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 117927964
(2S)-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]-2-[(4-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 117928044
(2S)-N-[(3S,9S,13S,15S,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]-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117928057
(2S)-3-(3,5-difluorophenyl)-N-[(3S,4S,7S,9S,13S,16S,19S)-16-[(1S)-1-hydroxyethyl]-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117928068
(2S)-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]-3-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanamide
CID 117928086
(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-N-[(3S,9S,10S,13S,15R,19S,22S)-10,15,19-trimethyl-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 117938010
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(3S,9S,13S,15S,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 117938023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 134213494) is (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-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-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is C[C@H]1CC2COC[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccc4c(c3)OCO4)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
The InChIKey is HFJXRCAYIAXZDK-QNZNTSLFSA-N. The full InChI is InChI=1S/C40H49F2N7O9/c1-22-12-28-19-56-20-30(38(53)48-11-5-7-32(48)39(54)47-10-4-3-6-31(47)36(51)43-23(2)37(52)49(28)18-22)45-35(50)29(15-24-13-25(41)16-26(42)14-24)46-40(55)44-27-8-9-33-34(17-27)58-21-57-33/h8-9,13-14,16-17,22-23,28-32H,3-7,10-12,15,18-21H2,1-2H3,(H,43,51)(H,45,50)(H2,44,46,55)/t22-,23-,28?,29-,30-,31?,32?/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide?
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 809.87 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)-3-(3,5-difluorophenyl)-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 134213494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).