(2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide

C43H57N7O9 — CID 134322004

About (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide

(2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide (PubChem CID 134322004) has the molecular formula C43H57N7O9 and a molecular weight of 815.97 g/mol. Its IUPAC name is (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide
• PubChem CID: 134322004
• Molecular Formula: C43H57N7O9
• Molecular Weight: 815.97 g/mol
• Exact Mass: 815.42
• IUPAC Name: (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide
• SMILES: CCc1ccc(NC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1
• InChI: InChI=1S/C43H57N7O9/c1-6-28-13-15-30(16-14-28)45-43(58)46-32(20-29-11-9-10-24(2)18-29)37(52)47-36-27(5)59-42(57)35-19-25(3)22-49(35)39(54)26(4)44-38(53)33-12-7-8-17-48(33)40(55)34-21-31(51)23-50(34)41(36)56/h9-11,13-16,18,25-27,31-36,51H,6-8,12,17,19-23H2,1-5H3,(H,44,53)(H,47,52)(H2,45,46,58)/t25-,26-,27-,31+,32-,33-,34-,35-,36-/m0/s1
• InChIKey: NSGHDQBAGIBMDY-YLNCDBGWSA-N
• XLogP: 1.80
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	815.97
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide?

The IUPAC name of (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide (CID 134322004) is (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide?

The canonical SMILES for (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide is CCc1ccc(NC(=O)N[C@@H](Cc2cccc(C)c2)C(=O)N[C@@H]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N3C[C@@H](C)C[C@H]3C(=O)O[C@H]2C)cc1.

What is the InChIKey of (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide?

The InChIKey is NSGHDQBAGIBMDY-YLNCDBGWSA-N. The full InChI is InChI=1S/C43H57N7O9/c1-6-28-13-15-30(16-14-28)45-43(58)46-32(20-29-11-9-10-24(2)18-29)37(52)47-36-27(5)59-42(57)35-19-25(3)22-49(35)39(54)26(4)44-38(53)33-12-7-8-17-48(33)40(55)34-21-31(51)23-50(34)41(36)56/h9-11,13-16,18,25-27,31-36,51H,6-8,12,17,19-23H2,1-5H3,(H,44,53)(H,47,52)(H2,45,46,58)/t25-,26-,27-,31+,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide?

(2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide has a molecular weight of 815.97 g/mol, XLogP of 1.80, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-ethylphenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15S,19S,22S)-5-hydroxy-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-methylphenyl)propanamide is sourced from PubChem (CID 134322004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).