(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide

C40H49F2N7O9 — CID 140963472

About (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide

(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide (PubChem CID 140963472) has the molecular formula C40H49F2N7O9 and a molecular weight of 809.87 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
• PubChem CID: 140963472
• Molecular Formula: C40H49F2N7O9
• Molecular Weight: 809.87 g/mol
• Exact Mass: 809.36
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide
• SMILES: Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)C3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3C[C@@H](O)CN3C2=O)cc1
• InChI: InChI=1S/C40H49F2N7O9/c1-21-7-9-27(10-8-21)44-40(57)46-29(15-24-13-25(41)16-26(42)14-24)34(51)45-30-20-58-39(56)33-12-22(2)18-48(33)36(53)23(3)43-35(52)31-6-4-5-11-47(31)38(55)32-17-28(50)19-49(32)37(30)54/h7-10,13-14,16,22-23,28-33,50H,4-6,11-12,15,17-20H2,1-3H3,(H,43,52)(H,45,51)(H2,44,46,57)/t22-,23+,28-,29+,30+,31+,32+,33?/m1/s1
• InChIKey: RFTZMWIDNABISQ-ZBDAFGSVSA-N
• XLogP: 1.13
• TPSA: 206.79 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	809.87
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide?

The IUPAC name of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide (CID 140963472) is (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide.

What is the SMILES notation for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide?

The canonical SMILES for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)C3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3C[C@@H](O)CN3C2=O)cc1.

What is the InChIKey of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide?

The InChIKey is RFTZMWIDNABISQ-ZBDAFGSVSA-N. The full InChI is InChI=1S/C40H49F2N7O9/c1-21-7-9-27(10-8-21)44-40(57)46-29(15-24-13-25(41)16-26(42)14-24)34(51)45-30-20-58-39(56)33-12-22(2)18-48(33)36(53)23(3)43-35(52)31-6-4-5-11-47(31)38(55)32-17-28(50)19-49(32)37(30)54/h7-10,13-14,16,22-23,28-33,50H,4-6,11-12,15,17-20H2,1-3H3,(H,43,52)(H,45,51)(H2,44,46,57)/t22-,23+,28-,29+,30+,31+,32+,33?/m1/s1.

What are the key properties of (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide?

(2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide has a molecular weight of 809.87 g/mol, XLogP of 1.13, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-N-[(3S,5R,9S,15R,19S,22S)-5-hydroxy-15,19-dimethyl-2,8,12,18,21-pentaoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-2-[(4-methylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 140963472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).