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

C40H50F2N8O8 — CID 123646859

IUPAC3-(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
SMILESCc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)nc1
InChIInChI=1S/C40H50F2N8O8/c1-21-10-11-32(43-19-21)46-40(57)45-28(17-25-15-26(41)18-27(42)16-25)34(51)47-33-24(4)58-39(56)31-14-22(2)20-50(31)36(53)23(3)44-35(52)29-8-5-6-12-48(29)37(54)30-9-7-13-49(30)38(33)55/h10-11,15-16,18-19,22-24,28-31,33H,5-9,12-14,17,20H2,1-4H3,(H,44,52)(H,47,51)(H2,43,45,46,57)
InChIKeyLGCCZPQOSTXHGD-UHFFFAOYSA-N
MW808.88 g/mol
LogP1.94
Rot. Bonds6

About 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

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 (PubChem CID 123646859) has the molecular formula C40H50F2N8O8 and a molecular weight of 808.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID123646859
Molecular FormulaC40H50F2N8O8
Molecular Weight808.88 g/mol
Exact Mass808.37
IUPAC Name3-(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
SMILESCc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)nc1
InChIInChI=1S/C40H50F2N8O8/c1-21-10-11-32(43-19-21)46-40(57)45-28(17-25-15-26(41)18-27(42)16-25)34(51)47-33-24(4)58-39(56)31-14-22(2)20-50(31)36(53)23(3)44-35(52)29-8-5-6-12-48(29)37(54)30-9-7-13-49(30)38(33)55/h10-11,15-16,18-19,22-24,28-31,33H,5-9,12-14,17,20H2,1-4H3,(H,44,52)(H,47,51)(H2,43,45,46,57)
InChIKeyLGCCZPQOSTXHGD-UHFFFAOYSA-N
XLogP1.94
TPSA199.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.88
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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-[(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)-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
tert-butyl N-[(2S)-3-(3,5-difluorophenyl)-1-oxo-1-[[(1S,8S,11S,15S,17S,20S,21S)-11,15,20-trimethyl-2,9,12,18,22-pentaoxo-19-oxa-3,10,13,23-tetrazatetracyclo[21.4.0.03,8.013,17]heptacosan-21-yl]amino]propan-2-yl]carbamate
CID 134213446
(2S)-3-(3,5-difluorophenyl)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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 137491845
(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-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]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 137491852
N-[16-(aminomethyl)-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]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
CID 123296386
(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]-2-[(4-propan-2-ylphenyl)carbamoylamino]propanamide
CID 134351296
(2S)-3-(3,5-difluorophenyl)-2-[[2-(4-methylphenyl)acetyl]amino]-N-[(9S,10S,15S,19S)-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 147964124
(2S)-3-(3,5-difluorophenyl)-2-[[4-(fluoromethoxy)phenyl]carbamoylamino]-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 121480051
[(3S,5R,9S,10S,13S,15R,19S,22S)-9-[[(2S)-3-(3,5-difluorophenyl)-2-(pyridin-4-ylcarbamoylamino)propanoyl]amino]-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-5-yl] dihydrogen phosphate
CID 134351328
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)NC(Cc2cc(F)cc(F)c2)C(=O)NC2C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)NC(C)C(=O)N3CC(C)CC3C(=O)OC2C)nc1.
What is the InChIKey of 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?
The InChIKey is LGCCZPQOSTXHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N8O8/c1-21-10-11-32(43-19-21)46-40(57)45-28(17-25-15-26(41)18-27(42)16-25)34(51)47-33-24(4)58-39(56)31-14-22(2)20-50(31)36(53)23(3)44-35(52)29-8-5-6-12-48(29)37(54)30-9-7-13-49(30)38(33)55/h10-11,15-16,18-19,22-24,28-31,33H,5-9,12-14,17,20H2,1-4H3,(H,44,52)(H,47,51)(H2,43,45,46,57).
What are the key properties of 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?
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 has a molecular weight of 808.88 g/mol, XLogP of 1.94, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123646859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).