(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide

C39H52F2N6O10 — CID 146320832

About (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide (PubChem CID 146320832) has the molecular formula C39H52F2N6O10 and a molecular weight of 802.87 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide
• PubChem CID: 146320832
• Molecular Formula: C39H52F2N6O10
• Molecular Weight: 802.87 g/mol
• Exact Mass: 802.37
• IUPAC Name: (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide
• SMILES: CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2C[C@H](O)CC2C(=O)N2CCOC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C
• InChI: InChI=1S/C39H52F2N6O10/c1-5-6-7-8-9-32(49)43-28(15-24-13-25(40)16-26(41)14-24)34(50)44-33-23(4)57-39(55)30-12-21(2)18-46(30)36(52)22(3)42-35(51)31-20-56-11-10-45(31)37(53)29-17-27(48)19-47(29)38(33)54/h8-9,13-14,16,21-23,27-31,33,48H,5-7,10-12,15,17-20H2,1-4H3,(H,42,51)(H,43,49)(H,44,50)/b9-8+/t21-,22+,23+,27-,28+,29?,30+,31+,33+/m1/s1
• InChIKey: OFZHOTOJFAHPSW-MDZJDDCWSA-N
• XLogP: 0.10
• TPSA: 203.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	802.87
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide?

The IUPAC name of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide (CID 146320832) is (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide?

The canonical SMILES for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide is CCCC/C=C/C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2C[C@H](O)CC2C(=O)N2CCOC[C@H]2C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@H]1C.

What is the InChIKey of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide?

The InChIKey is OFZHOTOJFAHPSW-MDZJDDCWSA-N. The full InChI is InChI=1S/C39H52F2N6O10/c1-5-6-7-8-9-32(49)43-28(15-24-13-25(40)16-26(41)14-24)34(50)44-33-23(4)57-39(55)30-12-21(2)18-46(30)36(52)22(3)42-35(51)31-20-56-11-10-45(31)37(53)29-17-27(48)19-47(29)38(33)54/h8-9,13-14,16,21-23,27-31,33,48H,5-7,10-12,15,17-20H2,1-4H3,(H,42,51)(H,43,49)(H,44,50)/b9-8+/t21-,22+,23+,27-,28+,29?,30+,31+,33+/m1/s1.

What are the key properties of (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide?

(E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide has a molecular weight of 802.87 g/mol, XLogP of 0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-(3,5-difluorophenyl)-1-[[(5R,9S,10S,13S,15R,19S,22S)-5-hydroxy-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]amino]-1-oxopropan-2-yl]hept-2-enamide is sourced from PubChem (CID 146320832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).