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

C41H53F2N7O7 — CID 134213479

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

(2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (PubChem CID 134213479) has the molecular formula C41H53F2N7O7 and a molecular weight of 793.91 g/mol. Its IUPAC name is (2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-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-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• PubChem CID: 134213479
• Molecular Formula: C41H53F2N7O7
• Molecular Weight: 793.91 g/mol
• Exact Mass: 793.40
• IUPAC Name: (2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide
• SMILES: Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COCC3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)C3CCCCN3C(=O)C3CCCN3C2=O)cc1C
• InChI: InChI=1S/C41H53F2N7O7/c1-23-14-31-21-57-22-33(46-36(51)32(18-27-16-28(42)19-29(43)17-27)47-41(56)45-30-11-10-24(2)25(3)15-30)39(54)49-13-7-9-35(49)40(55)48-12-6-5-8-34(48)37(52)44-26(4)38(53)50(31)20-23/h10-11,15-17,19,23,26,31-35H,5-9,12-14,18,20-22H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,56)/t23-,26-,31?,32-,33-,34?,35?/m0/s1
• InChIKey: WMEQNEKZHDTDMT-LJQSMBHASA-N
• XLogP: 2.94
• TPSA: 169.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.91
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-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-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide (CID 134213479) is (2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-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-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-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-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COCC3C[C@H](C)CN3C(=O)[C@H](C)NC(=O)C3CCCCN3C(=O)C3CCCN3C2=O)cc1C.

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

The InChIKey is WMEQNEKZHDTDMT-LJQSMBHASA-N. The full InChI is InChI=1S/C41H53F2N7O7/c1-23-14-31-21-57-22-33(46-36(51)32(18-27-16-28(42)19-29(43)17-27)47-41(56)45-30-11-10-24(2)25(3)15-30)39(54)49-13-7-9-35(49)40(55)48-12-6-5-8-34(48)37(52)44-26(4)38(53)50(31)20-23/h10-11,15-17,19,23,26,31-35H,5-9,12-14,18,20-22H2,1-4H3,(H,44,52)(H,46,51)(H2,45,47,56)/t23-,26-,31?,32-,33-,34?,35?/m0/s1.

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

(2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide has a molecular weight of 793.91 g/mol, XLogP of 2.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,5-difluorophenyl)-2-[(3,4-dimethylphenyl)carbamoylamino]-N-[(9S,15S,19S)-15,19-dimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]propanamide is sourced from PubChem (CID 134213479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).