(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

C41H51F2N7O8 — CID 134490433

IUPAC(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
SMILESCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCCN3C2=O)cc1
InChIInChI=1S/C41H51F2N7O8/c1-23-10-12-29(13-11-23)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-24(2)21-50(34)37(53)25(3)44-36(52)32-8-4-6-14-48(32)39(55)33-9-5-7-15-49(33)38(31)54/h10-13,17-18,20,24-25,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57)/t24-,25+,30+,31+,32+,33+,34+/m1/s1
InChIKeyYBXLYDGZFZYNJM-OSVOSDFASA-N
MW807.90 g/mol
LogP2.55
Rot. Bonds6

About (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

(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 (PubChem CID 134490433) has the molecular formula C41H51F2N7O8 and a molecular weight of 807.90 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134490433
Molecular FormulaC41H51F2N7O8
Molecular Weight807.90 g/mol
Exact Mass807.38
IUPAC Name(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
SMILESCc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCCN3C2=O)cc1
InChIInChI=1S/C41H51F2N7O8/c1-23-10-12-29(13-11-23)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-24(2)21-50(34)37(53)25(3)44-36(52)32-8-4-6-14-48(32)39(55)33-9-5-7-15-49(33)38(31)54/h10-13,17-18,20,24-25,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57)/t24-,25+,30+,31+,32+,33+,34+/m1/s1
InChIKeyYBXLYDGZFZYNJM-OSVOSDFASA-N
XLogP2.55
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.90
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCCN3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is YBXLYDGZFZYNJM-OSVOSDFASA-N. The full InChI is InChI=1S/C41H51F2N7O8/c1-23-10-12-29(13-11-23)45-41(57)47-30(19-26-17-27(42)20-28(43)18-26)35(51)46-31-22-58-40(56)34-16-24(2)21-50(34)37(53)25(3)44-36(52)32-8-4-6-14-48(32)39(55)33-9-5-7-15-49(33)38(31)54/h10-13,17-18,20,24-25,30-34H,4-9,14-16,19,21-22H2,1-3H3,(H,44,52)(H,46,51)(H2,45,47,57)/t24-,25+,30+,31+,32+,33+,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 807.90 g/mol, XLogP of 2.55, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134490433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).