(2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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

C43H56N6O8 — CID 147300022

About (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 147300022) has the molecular formula C43H56N6O8 and a molecular weight of 784.96 g/mol. Its IUPAC name is (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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: 147300022
• Molecular Formula: C43H56N6O8
• Molecular Weight: 784.96 g/mol
• Exact Mass: 784.42
• IUPAC Name: (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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: CCc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N3CCC[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)c1
• InChI: InChI=1S/C43H56N6O8/c1-5-29-15-11-16-31(22-29)24-36(50)45-32(23-30-13-7-6-8-14-30)38(51)46-37-28(4)57-43(56)35-21-26(2)25-49(35)40(53)27(3)44-39(52)33-17-9-10-19-47(33)41(54)34-18-12-20-48(34)42(37)55/h6-8,11,13-16,22,26-28,32-35,37H,5,9-10,12,17-21,23-25H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,28+,32+,33+,34+,35+,37+/m1/s1
• InChIKey: CVWXOYUFSNUWJI-BXZJVFIDSA-N
• XLogP: 2.06
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.96
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 147300022) is (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 CCc1cccc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2C(=O)N3CCC[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)c1.

What is the InChIKey of (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 CVWXOYUFSNUWJI-BXZJVFIDSA-N. The full InChI is InChI=1S/C43H56N6O8/c1-5-29-15-11-16-31(22-29)24-36(50)45-32(23-30-13-7-6-8-14-30)38(51)46-37-28(4)57-43(56)35-21-26(2)25-49(35)40(53)27(3)44-39(52)33-17-9-10-19-47(33)41(54)34-18-12-20-48(34)42(37)55/h6-8,11,13-16,22,26-28,32-35,37H,5,9-10,12,17-21,23-25H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/t26-,27+,28+,32+,33+,34+,35+,37+/m1/s1.

What are the key properties of (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 784.96 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3-ethylphenyl)acetyl]amino]-3-phenyl-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 147300022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).