(2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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

C41H51Cl2N7O9 — CID 134321744

About (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 134321744) has the molecular formula C41H51Cl2N7O9 and a molecular weight of 856.80 g/mol. Its IUPAC name is (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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: 134321744
• Molecular Formula: C41H51Cl2N7O9
• Molecular Weight: 856.80 g/mol
• Exact Mass: 855.31
• IUPAC Name: (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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: Cc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)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)c1
• InChI: InChI=1S/C41H51Cl2N7O9/c1-21-8-7-9-25(14-21)16-30(46-41(58)45-29-12-11-26(42)17-28(29)43)35(52)47-34-24(4)59-40(57)33-15-22(2)19-49(33)37(54)23(3)44-36(53)31-10-5-6-13-48(31)38(55)32-18-27(51)20-50(32)39(34)56/h7-9,11-12,14,17,22-24,27,30-34,51H,5-6,10,13,15-16,18-20H2,1-4H3,(H,44,53)(H,47,52)(H2,45,46,58)/t22-,23+,24+,27-,30+,31+,32+,33+,34+/m1/s1
• InChIKey: VGXZMFIKPHTAAP-PYEFYORRSA-N
• XLogP: 2.55
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	856.80
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 134321744) is (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 Cc1cccc(C[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)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)c1.

What is the InChIKey of (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 VGXZMFIKPHTAAP-PYEFYORRSA-N. The full InChI is InChI=1S/C41H51Cl2N7O9/c1-21-8-7-9-25(14-21)16-30(46-41(58)45-29-12-11-26(42)17-28(29)43)35(52)47-34-24(4)59-40(57)33-15-22(2)19-49(33)37(54)23(3)44-36(53)31-10-5-6-13-48(31)38(55)32-18-27(51)20-50(32)39(34)56/h7-9,11-12,14,17,22-24,27,30-34,51H,5-6,10,13,15-16,18-20H2,1-4H3,(H,44,53)(H,47,52)(H2,45,46,58)/t22-,23+,24+,27-,30+,31+,32+,33+,34+/m1/s1.

What are the key properties of (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 856.80 g/mol, XLogP of 2.55, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2,4-dichlorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,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 134321744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).