N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide

C39H48F2N6O8 — CID 91077741

About N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide

N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide (PubChem CID 91077741) has the molecular formula C39H48F2N6O8 and a molecular weight of 766.84 g/mol. Its IUPAC name is N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide
• PubChem CID: 91077741
• Molecular Formula: C39H48F2N6O8
• Molecular Weight: 766.84 g/mol
• Exact Mass: 766.35
• IUPAC Name: N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide
• SMILES: CC=CC=CC=CC(=O)N[C@@H](Cc1cc(F)cc(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/C39H48F2N6O8/c1-3-4-5-6-7-15-33(48)43-28(21-25-19-26(40)22-27(41)20-25)34(49)44-29-23-55-39(54)32-14-11-18-47(32)36(51)24(2)42-35(50)30-12-8-9-16-45(30)38(53)31-13-10-17-46(31)37(29)52/h3-7,15,19-20,22,24,28-32H,8-14,16-18,21,23H2,1-2H3,(H,42,50)(H,43,48)(H,44,49)/t24-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: KCBWOCPVRKAWNY-KNIQQNQGSA-N
• XLogP: 1.59
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	766.84
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide?

The IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide (CID 91077741) is N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide.

What is the SMILES notation for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide?

The canonical SMILES for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide is CC=CC=CC=CC(=O)N[C@@H](Cc1cc(F)cc(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 N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide?

The InChIKey is KCBWOCPVRKAWNY-KNIQQNQGSA-N. The full InChI is InChI=1S/C39H48F2N6O8/c1-3-4-5-6-7-15-33(48)43-28(21-25-19-26(40)22-27(41)20-25)34(49)44-29-23-55-39(54)32-14-11-18-47(32)36(51)24(2)42-35(50)30-12-8-9-16-45(30)38(53)31-13-10-17-46(31)37(29)52/h3-7,15,19-20,22,24,28-32H,8-14,16-18,21,23H2,1-2H3,(H,42,50)(H,43,48)(H,44,49)/t24-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide?

N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide has a molecular weight of 766.84 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(3,5-difluorophenyl)-1-[[(3S,9S,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]octa-2,4,6-trienamide is sourced from PubChem (CID 91077741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).