(E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide

C38H51FN6O8 — CID 52942414

About (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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 52942414) has the molecular formula C38H51FN6O8 and a molecular weight of 738.86 g/mol. Its IUPAC name is (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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: 52942414
• Molecular Formula: C38H51FN6O8
• Molecular Weight: 738.86 g/mol
• Exact Mass: 738.38
• IUPAC Name: (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C38H51FN6O8/c1-3-4-5-6-17-32(46)41-27(22-25-12-9-13-26(39)21-25)33(47)42-28-23-53-38(52)31-16-11-20-45(31)35(49)24(2)40-34(48)29-14-7-8-18-43(29)37(51)30-15-10-19-44(30)36(28)50/h6,9,12-13,17,21,24,27-31H,3-5,7-8,10-11,14-16,18-20,22-23H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/b17-6+/t24-,27-,28+,29-,30-,31-/m0/s1
• InChIKey: ITQLOWUEOPZNCT-BEOBIDKZSA-N
• XLogP: 1.51
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.86
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]amino]-1-oxopropan-2-yl]hept-2-enamide (CID 52942414) is (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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](Cc1cccc(F)c1)C(=O)N[C@@H]1COC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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 ITQLOWUEOPZNCT-BEOBIDKZSA-N. The full InChI is InChI=1S/C38H51FN6O8/c1-3-4-5-6-17-32(46)41-27(22-25-12-9-13-26(39)21-25)33(47)42-28-23-53-38(52)31-16-11-20-45(31)35(49)24(2)40-34(48)29-14-7-8-18-43(29)37(51)30-15-10-19-44(30)36(28)50/h6,9,12-13,17,21,24,27-31H,3-5,7-8,10-11,14-16,18-20,22-23H2,1-2H3,(H,40,48)(H,41,46)(H,42,47)/b17-6+/t24-,27-,28+,29-,30-,31-/m0/s1.

What are the key properties of (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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 738.86 g/mol, XLogP of 1.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-3-(3-fluorophenyl)-1-[[(3S,9R,13S,19S,22S)-19-methyl-2,8,12,18,21-pentaoxo-11-oxa-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 52942414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).