(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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

C43H54F2N6O10 — CID 146995056

IUPAC(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1OC
InChIInChI=1S/C43H54F2N6O10/c1-23-15-33-43(58)61-25(3)37(42(57)50-14-8-10-32(50)41(56)49-13-7-6-9-31(49)39(54)46-24(2)40(55)51(33)22-23)48-38(53)30(18-27-16-28(44)21-29(45)17-27)47-36(52)20-26-11-12-34(59-4)35(19-26)60-5/h11-12,16-17,19,21,23-25,30-33,37H,6-10,13-15,18,20,22H2,1-5H3,(H,46,54)(H,47,52)(H,48,53)/t23-,24+,25+,30+,31+,32+,33+,37+/m1/s1
InChIKeyAQXVDCFTMMKTOZ-UXAPJVQSSA-N
MW852.93 g/mol
LogP1.80
Rot. Bonds9

About (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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

(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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 (PubChem CID 146995056) has the molecular formula C43H54F2N6O10 and a molecular weight of 852.93 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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.

Molecular Properties

Compound Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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
PubChem CID146995056
Molecular FormulaC43H54F2N6O10
Molecular Weight852.93 g/mol
Exact Mass852.39
IUPAC Name(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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
SMILESCOc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1OC
InChIInChI=1S/C43H54F2N6O10/c1-23-15-33-43(58)61-25(3)37(42(57)50-14-8-10-32(50)41(56)49-13-7-6-9-31(49)39(54)46-24(2)40(55)51(33)22-23)48-38(53)30(18-27-16-28(44)21-29(45)17-27)47-36(52)20-26-11-12-34(59-4)35(19-26)60-5/h11-12,16-17,19,21,23-25,30-33,37H,6-10,13-15,18,20,22H2,1-5H3,(H,46,54)(H,47,52)(H,48,53)/t23-,24+,25+,30+,31+,32+,33+,37+/m1/s1
InChIKeyAQXVDCFTMMKTOZ-UXAPJVQSSA-N
XLogP1.80
TPSA192.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.93
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

nostopeptin J
CID 44448114
Aspergillicin A
CID 10930650
Aspergillicin B
CID 10974616
deamino-Phe(3,4-diOMe)-Ser(PO3H2)-Pro-Val-Phe-OH
CID 70683304
Ac-Thr(1)-D-Ile-Pro-Pro-N(Me)Tyr(Me)-Val-(1)
CID 122182284
Ac-Thr(1)-D-Ile-Pro-Pro-N(Me)Tyr(Me)-Ile-(1)
CID 122182449
Aspergillicin F
CID 122182450
Oscillapeptilide 97-A
CID 15885028
Cyanopeptolin CP965b
CID 171990423
Oscillapeptilide 97A
CID 155802048
NCGC00381196-01_C38H56N6O9_Acetamide, N-[eicosahydro-21-[(4-methoxyphenyl)methyl]-18,22-dimethyl-6-(1-methylethyl)-9-(1-methylpropyl)-5,8,11,16,20,23-hexaoxo-5H,16H-dipyrrolo[2,1-f:2',1'-o][1,4,7,10,13,16]oxapentaazacyclononadecin-17-yl]-
CID 45782841
H-Ser(1)-Val-Leu-Tyr(Me)-NEt2.Ac-Pro-(1)
CID 118729732

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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?
The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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 146995056) is (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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.
What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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?
The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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 is COc1ccc(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C[C@H]3C(=O)O[C@H]2C)cc1OC.
What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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?
The InChIKey is AQXVDCFTMMKTOZ-UXAPJVQSSA-N. The full InChI is InChI=1S/C43H54F2N6O10/c1-23-15-33-43(58)61-25(3)37(42(57)50-14-8-10-32(50)41(56)49-13-7-6-9-31(49)39(54)46-24(2)40(55)51(33)22-23)48-38(53)30(18-27-16-28(44)21-29(45)17-27)47-36(52)20-26-11-12-34(59-4)35(19-26)60-5/h11-12,16-17,19,21,23-25,30-33,37H,6-10,13-15,18,20,22H2,1-5H3,(H,46,54)(H,47,52)(H,48,53)/t23-,24+,25+,30+,31+,32+,33+,37+/m1/s1.
What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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?
(2S)-3-(3,5-difluorophenyl)-2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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 has a molecular weight of 852.93 g/mol, XLogP of 1.80, 9 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-(3,4-dimethoxyphenyl)acetyl]amino]-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 is sourced from PubChem (CID 146995056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).