(2S)-2-[[2-(3-chlorophenyl)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

C41H51ClN6O8 — CID 152843409

About (2S)-2-[[2-(3-chlorophenyl)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-chlorophenyl)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 152843409) has the molecular formula C41H51ClN6O8 and a molecular weight of 791.35 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)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-chlorophenyl)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: 152843409
• Molecular Formula: C41H51ClN6O8
• Molecular Weight: 791.35 g/mol
• Exact Mass: 790.35
• IUPAC Name: (2S)-2-[[2-(3-chlorophenyl)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: C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
• InChI: InChI=1S/C41H51ClN6O8/c1-24-19-33-41(55)56-26(3)35(45-36(50)30(21-27-11-5-4-6-12-27)44-34(49)22-28-13-9-14-29(42)20-28)40(54)47-18-10-16-32(47)39(53)46-17-8-7-15-31(46)37(51)43-25(2)38(52)48(33)23-24/h4-6,9,11-14,20,24-26,30-33,35H,7-8,10,15-19,21-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1
• InChIKey: SZLRXEYDGVUQEF-OPHQQNMYSA-N
• XLogP: 2.15
• TPSA: 174.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.35
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)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-chlorophenyl)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 152843409) is (2S)-2-[[2-(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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 C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Cc3cccc(Cl)c3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1.

What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)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 SZLRXEYDGVUQEF-OPHQQNMYSA-N. The full InChI is InChI=1S/C41H51ClN6O8/c1-24-19-33-41(55)56-26(3)35(45-36(50)30(21-27-11-5-4-6-12-27)44-34(49)22-28-13-9-14-29(42)20-28)40(54)47-18-10-16-32(47)39(53)46-17-8-7-15-31(46)37(51)43-25(2)38(52)48(33)23-24/h4-6,9,11-14,20,24-26,30-33,35H,7-8,10,15-19,21-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t24-,25+,26+,30+,31+,32+,33+,35+/m1/s1.

What are the key properties of (2S)-2-[[2-(3-chlorophenyl)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-chlorophenyl)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 791.35 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(3-chlorophenyl)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 152843409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).