(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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

C41H51ClN6O8 — CID 159507298

About (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 159507298) 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]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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: 159507298
• Molecular Formula: C41H51ClN6O8
• Molecular Weight: 791.35 g/mol
• Exact Mass: 790.35
• IUPAC Name: (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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: Cc1cccc(C[C@H](NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1
• InChI: InChI=1S/C41H51ClN6O8/c1-24-9-6-10-27(17-24)20-30(44-35(49)21-28-11-7-12-29(42)19-28)36(50)45-31-23-56-41(55)34-18-25(2)22-48(34)38(52)26(3)43-37(51)32-13-4-5-15-46(32)40(54)33-14-8-16-47(33)39(31)53/h6-7,9-12,17,19,25-26,30-34H,4-5,8,13-16,18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t25-,26+,30+,31+,32+,33+,34+/m1/s1
• InChIKey: MADUYUIAAPAWOZ-KRCFFJRGSA-N
• XLogP: 2.07
• 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	2.07
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]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 159507298) is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 Cc1cccc(C[C@H](NC(=O)Cc2cccc(Cl)c2)C(=O)N[C@H]2COC(=O)[C@@H]3C[C@@H](C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)c1.

What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 MADUYUIAAPAWOZ-KRCFFJRGSA-N. The full InChI is InChI=1S/C41H51ClN6O8/c1-24-9-6-10-27(17-24)20-30(44-35(49)21-28-11-7-12-29(42)19-28)36(50)45-31-23-56-41(55)34-18-25(2)22-48(34)38(52)26(3)43-37(51)32-13-4-5-15-46(32)40(54)33-14-8-16-47(33)39(31)53/h6-7,9-12,17,19,25-26,30-34H,4-5,8,13-16,18,20-23H2,1-3H3,(H,43,51)(H,44,49)(H,45,50)/t25-,26+,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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-[[2-(3-chlorophenyl)acetyl]amino]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 791.35 g/mol, XLogP of 2.07, 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]-N-[(3S,9S,13S,15R,19S,22S)-15,19-dimethyl-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 159507298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).