(2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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

C40H50ClN7O9 — CID 138720680

About (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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 138720680) has the molecular formula C40H50ClN7O9 and a molecular weight of 808.33 g/mol. Its IUPAC name is (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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: 138720680
• Molecular Formula: C40H50ClN7O9
• Molecular Weight: 808.33 g/mol
• Exact Mass: 807.34
• IUPAC Name: (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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)Nc2cccc(Cl)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)N3CCC[C@H]3C(=O)O[C@H]2C)c1
• InChI: InChI=1S/C40H50ClN7O9/c1-22-9-6-10-25(17-22)18-29(44-40(56)43-27-12-7-11-26(41)19-27)34(50)45-33-24(3)57-39(55)31-14-8-16-47(31)36(52)23(2)42-35(51)30-13-4-5-15-46(30)37(53)32-20-28(49)21-48(32)38(33)54/h6-7,9-12,17,19,23-24,28-33,49H,4-5,8,13-16,18,20-21H2,1-3H3,(H,42,51)(H,45,50)(H2,43,44,56)/t23-,24-,28+,29-,30-,31-,32-,33-/m0/s1
• InChIKey: KUDHPUZHSBYEAF-ANMJRUCESA-N
• XLogP: 1.65
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.33
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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 138720680) is (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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)Nc2cccc(Cl)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)N3CCC[C@H]3C(=O)O[C@H]2C)c1.

What is the InChIKey of (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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 KUDHPUZHSBYEAF-ANMJRUCESA-N. The full InChI is InChI=1S/C40H50ClN7O9/c1-22-9-6-10-25(17-22)18-29(44-40(56)43-27-12-7-11-26(41)19-27)34(50)45-33-24(3)57-39(55)31-14-8-16-47(31)36(52)23(2)42-35(51)30-13-4-5-15-46(30)37(53)32-20-28(49)21-48(32)38(33)54/h6-7,9-12,17,19,23-24,28-33,49H,4-5,8,13-16,18,20-21H2,1-3H3,(H,42,51)(H,45,50)(H2,43,44,56)/t23-,24-,28+,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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 808.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-chlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,19S,22S)-5-hydroxy-10,19-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 138720680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).