(2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide

C41H52F2N8O7 — CID 155082259

About (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide

(2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide (PubChem CID 155082259) has the molecular formula C41H52F2N8O7 and a molecular weight of 806.91 g/mol. Its IUPAC name is (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• PubChem CID: 155082259
• Molecular Formula: C41H52F2N8O7
• Molecular Weight: 806.91 g/mol
• Exact Mass: 806.39
• IUPAC Name: (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide
• SMILES: Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C/C3=C/O[C@H]2C)cc1
• InChI: InChI=1S/C41H52F2N8O7/c1-22-8-10-30(11-9-22)46-41(57)47-32(16-26-14-27(42)17-28(43)15-26)36(52)48-35-25(4)58-21-31-13-23(2)19-50(31)38(54)24(3)45-37(53)33-7-5-6-12-49(33)39(55)34-18-29(44)20-51(34)40(35)56/h8-11,14-15,17,21,23-25,29,32-35H,5-7,12-13,16,18-20,44H2,1-4H3,(H,45,53)(H,48,52)(H2,46,47,57)/b31-21+/t23-,24+,25+,29+,32+,33+,34+,35+/m1/s1
• InChIKey: RDCQVJVPLMWDSZ-QLZFLDJESA-N
• XLogP: 2.43
• TPSA: 195.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.91
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The IUPAC name of (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide (CID 155082259) is (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide.

What is the SMILES notation for (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The canonical SMILES for (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide is Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@@H]2C(=O)N3C[C@@H](N)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@H](C)C/C3=C/O[C@H]2C)cc1.

What is the InChIKey of (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

The InChIKey is RDCQVJVPLMWDSZ-QLZFLDJESA-N. The full InChI is InChI=1S/C41H52F2N8O7/c1-22-8-10-30(11-9-22)46-41(57)47-32(16-26-14-27(42)17-28(43)15-26)36(52)48-35-25(4)58-21-31-13-23(2)19-50(31)38(54)24(3)45-37(53)33-7-5-6-12-49(33)39(55)34-18-29(44)20-51(34)40(35)56/h8-11,14-15,17,21,23-25,29,32-35H,5-7,12-13,16,18-20,44H2,1-4H3,(H,45,53)(H,48,52)(H2,46,47,57)/b31-21+/t23-,24+,25+,29+,32+,33+,34+,35+/m1/s1.

What are the key properties of (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide?

(2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide has a molecular weight of 806.91 g/mol, XLogP of 2.43, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5S,9S,10S,12Z,15R,19S,22S)-5-amino-10,15,19-trimethyl-2,8,18,21-tetraoxo-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacos-12-en-9-yl]-3-(3,5-difluorophenyl)-2-[(4-methylphenyl)carbamoylamino]propanamide is sourced from PubChem (CID 155082259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).