3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide

C42H57F2N7O7 — CID 123274624

IUPAC3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide
SMILESCCCN1C(=O)C(C)NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C)cc2)C(C)(C)OCC1C
InChIInChI=1S/C42H57F2N7O7/c1-7-17-49-26(3)24-58-42(5,6)35(40(56)51-19-10-12-34(51)39(55)50-18-9-8-11-33(50)37(53)45-27(4)38(49)54)48-36(52)32(22-28-20-29(43)23-30(44)21-28)47-41(57)46-31-15-13-25(2)14-16-31/h13-16,20-21,23,26-27,32-35H,7-12,17-19,22,24H2,1-6H3,(H,45,53)(H,48,52)(H2,46,47,57)
InChIKeyMCWMCBPJKOSXIJ-UHFFFAOYSA-N
MW809.96 g/mol
LogP3.80
Rot. Bonds8

About 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide

3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide (PubChem CID 123274624) has the molecular formula C42H57F2N7O7 and a molecular weight of 809.96 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide
PubChem CID123274624
Molecular FormulaC42H57F2N7O7
Molecular Weight809.96 g/mol
Exact Mass809.43
IUPAC Name3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide
SMILESCCCN1C(=O)C(C)NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C)cc2)C(C)(C)OCC1C
InChIInChI=1S/C42H57F2N7O7/c1-7-17-49-26(3)24-58-42(5,6)35(40(56)51-19-10-12-34(51)39(55)50-18-9-8-11-33(50)37(53)45-27(4)38(49)54)48-36(52)32(22-28-20-29(43)23-30(44)21-28)47-41(57)46-31-15-13-25(2)14-16-31/h13-16,20-21,23,26-27,32-35H,7-12,17-19,22,24H2,1-6H3,(H,45,53)(H,48,52)(H2,46,47,57)
InChIKeyMCWMCBPJKOSXIJ-UHFFFAOYSA-N
XLogP3.80
TPSA169.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.96
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide with MolForge

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Related Compounds

3-(3,5-difluorophenyl)-N-(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)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 123682065
(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(9S,19S)-15,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
CID 134213476
(2S)-3-(3,5-difluorophenyl)-N-[(1S,8S,11S,15R,17S,21S)-11,15-dimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 134490433
(2S)-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-[(4S,7S,13S,16S,19S)-4,13,16,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]propanamide
CID 134352500
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-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-methylphenyl)carbamoylamino]propanamide
CID 140963472
(2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 155082259
(2S)-3-(3,5-difluorophenyl)-2-[(4-iodophenyl)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 137381893
3-(3,5-difluorophenyl)-2-[(5-methyl-2-pyridinyl)carbamoylamino]-N-(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 123646859
(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-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 137491858
(2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-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 134213479
(2S)-2-[(4-methylphenyl)carbamoylamino]-3-phenyl-N-[(3S,9S,15R,19S,22S)-13,15,19-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 163642362
3-(3,5-difluorophenyl)-2-[(3,4-dimethoxyphenyl)carbamoylamino]-N-(10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl)propanamide
CID 123416353

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide?
The IUPAC name of 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide (CID 123274624) is 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide is CCCN1C(=O)C(C)NC(=O)C2CCCCN2C(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2cc(F)cc(F)c2)NC(=O)Nc2ccc(C)cc2)C(C)(C)OCC1C.
What is the InChIKey of 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide?
The InChIKey is MCWMCBPJKOSXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57F2N7O7/c1-7-17-49-26(3)24-58-42(5,6)35(40(56)51-19-10-12-34(51)39(55)50-18-9-8-11-33(50)37(53)45-27(4)38(49)54)48-36(52)32(22-28-20-29(43)23-30(44)21-28)47-41(57)46-31-15-13-25(2)14-16-31/h13-16,20-21,23,26-27,32-35H,7-12,17-19,22,24H2,1-6H3,(H,45,53)(H,48,52)(H2,46,47,57).
What are the key properties of 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide?
3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide has a molecular weight of 809.96 g/mol, XLogP of 3.80, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-N-(10,10,13,16-tetramethyl-2,8,15,18-tetraoxo-14-propyl-11-oxa-1,7,14,17-tetrazatricyclo[17.4.0.03,7]tricosan-9-yl)propanamide is sourced from PubChem (CID 123274624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).