(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide

C40H49F2N7O8 — CID 137491858

About (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide

(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide (PubChem CID 137491858) has the molecular formula C40H49F2N7O8 and a molecular weight of 793.87 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide
• PubChem CID: 137491858
• Molecular Formula: C40H49F2N7O8
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.36
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]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)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C40H49F2N7O8/c1-22-16-32-39(55)57-24(3)33(46-34(50)29(19-25-17-26(41)20-27(42)18-25)45-40(56)44-28-10-5-4-6-11-28)38(54)48-15-9-13-31(48)37(53)47-14-8-7-12-30(47)35(51)43-23(2)36(52)49(32)21-22/h4-6,10-11,17-18,20,22-24,29-33H,7-9,12-16,19,21H2,1-3H3,(H,43,51)(H,46,50)(H2,44,45,56)/t22-,23+,24+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: NKMKUOQCKCJNAG-MDCZBRCISA-N
• XLogP: 2.24
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide (CID 137491858) is (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]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)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide?

The InChIKey is NKMKUOQCKCJNAG-MDCZBRCISA-N. The full InChI is InChI=1S/C40H49F2N7O8/c1-22-16-32-39(55)57-24(3)33(46-34(50)29(19-25-17-26(41)20-27(42)18-25)45-40(56)44-28-10-5-4-6-11-28)38(54)48-15-9-13-31(48)37(53)47-14-8-7-12-30(47)35(51)43-23(2)36(52)49(32)21-22/h4-6,10-11,17-18,20,22-24,29-33H,7-9,12-16,19,21H2,1-3H3,(H,43,51)(H,46,50)(H2,44,45,56)/t22-,23+,24+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide?

(2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide has a molecular weight of 793.87 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-(phenylcarbamoylamino)-N-[(3S,9S,10S,13S,15R,19S,22S)-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]propanamide is sourced from PubChem (CID 137491858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).