(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide

C40H50F2N8O8 — CID 137491852

About (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide

(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide (PubChem CID 137491852) has the molecular formula C40H50F2N8O8 and a molecular weight of 808.88 g/mol. Its IUPAC name is (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
• PubChem CID: 137491852
• Molecular Formula: C40H50F2N8O8
• Molecular Weight: 808.88 g/mol
• Exact Mass: 808.37
• IUPAC Name: (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
• SMILES: C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccccc3)C(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H50F2N8O8/c1-21-13-32-39(56)58-23(3)33(47-34(51)29(16-24-14-25(41)17-26(42)15-24)46-40(57)45-28-9-5-4-6-10-28)38(55)50-20-27(43)18-31(50)37(54)48-12-8-7-11-30(48)35(52)44-22(2)36(53)49(32)19-21/h4-6,9-10,14-15,17,21-23,27,29-33H,7-8,11-13,16,18-20,43H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,27-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: RYFLMXIWTRVCNG-GPLUAOMGSA-N
• XLogP: 1.18
• TPSA: 212.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.88
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?

The IUPAC name of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide (CID 137491852) is (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide is C[C@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3cc(F)cc(F)c3)NC(=O)Nc3ccccc3)C(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?

The InChIKey is RYFLMXIWTRVCNG-GPLUAOMGSA-N. The full InChI is InChI=1S/C40H50F2N8O8/c1-21-13-32-39(56)58-23(3)33(47-34(51)29(16-24-14-25(41)17-26(42)15-24)46-40(57)45-28-9-5-4-6-10-28)38(55)50-20-27(43)18-31(50)37(54)48-12-8-7-11-30(48)35(52)44-22(2)36(53)49(32)19-21/h4-6,9-10,14-15,17,21-23,27,29-33H,7-8,11-13,16,18-20,43H2,1-3H3,(H,44,52)(H,47,51)(H2,45,46,57)/t21-,22-,23-,27-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide?

(2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide has a molecular weight of 808.88 g/mol, XLogP of 1.18, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5S,9S,10S,13S,15S,19S,22S)-5-amino-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)propanamide is sourced from PubChem (CID 137491852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).