(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

C41H49F3N6O9 — CID 147086854

IUPAC(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESC[C@H]1CC2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C41H49F3N6O9/c1-24-19-33-40(57)58-23-30(38(55)49-18-8-12-32(49)39(56)48-17-7-6-11-31(48)36(53)45-25(2)37(54)50(33)22-24)47-35(52)29(20-26-9-4-3-5-10-26)46-34(51)21-27-13-15-28(16-14-27)59-41(42,43)44/h3-5,9-10,13-16,24-25,29-33H,6-8,11-12,17-23H2,1-2H3,(H,45,53)(H,46,51)(H,47,52)/t24-,25-,29-,30-,31?,32?,33?/m0/s1
InChIKeyBHZZIQUPKRPNAW-QUPKEBNNSA-N
MW826.87 g/mol
LogP2.01
Rot. Bonds8

About (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide

(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (PubChem CID 147086854) has the molecular formula C41H49F3N6O9 and a molecular weight of 826.87 g/mol. Its IUPAC name is (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
PubChem CID147086854
Molecular FormulaC41H49F3N6O9
Molecular Weight826.87 g/mol
Exact Mass826.35
IUPAC Name(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide
SMILESC[C@H]1CC2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1
InChIInChI=1S/C41H49F3N6O9/c1-24-19-33-40(57)58-23-30(38(55)49-18-8-12-32(49)39(56)48-17-7-6-11-31(48)36(53)45-25(2)37(54)50(33)22-24)47-35(52)29(20-26-9-4-3-5-10-26)46-34(51)21-27-13-15-28(16-14-27)59-41(42,43)44/h3-5,9-10,13-16,24-25,29-33H,6-8,11-12,17-23H2,1-2H3,(H,45,53)(H,46,51)(H,47,52)/t24-,25-,29-,30-,31?,32?,33?/m0/s1
InChIKeyBHZZIQUPKRPNAW-QUPKEBNNSA-N
XLogP2.01
TPSA183.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.87
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide (CID 147086854) is (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is C[C@H]1CC2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3ccc(OC(F)(F)F)cc3)C(=O)N3CCCC3C(=O)N3CCCCC3C(=O)N[C@@H](C)C(=O)N2C1.
What is the InChIKey of (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
The InChIKey is BHZZIQUPKRPNAW-QUPKEBNNSA-N. The full InChI is InChI=1S/C41H49F3N6O9/c1-24-19-33-40(57)58-23-30(38(55)49-18-8-12-32(49)39(56)48-17-7-6-11-31(48)36(53)45-25(2)37(54)50(33)22-24)47-35(52)29(20-26-9-4-3-5-10-26)46-34(51)21-27-13-15-28(16-14-27)59-41(42,43)44/h3-5,9-10,13-16,24-25,29-33H,6-8,11-12,17-23H2,1-2H3,(H,45,53)(H,46,51)(H,47,52)/t24-,25-,29-,30-,31?,32?,33?/m0/s1.
What are the key properties of (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide?
(2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide has a molecular weight of 826.87 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(9S,15S,19S)-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-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanamide is sourced from PubChem (CID 147086854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).