(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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

C40H49ClFN7O8 — CID 134321863

About (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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 134321863) has the molecular formula C40H49ClFN7O8 and a molecular weight of 810.32 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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: 134321863
• Molecular Formula: C40H49ClFN7O8
• Molecular Weight: 810.32 g/mol
• Exact Mass: 809.33
• IUPAC Name: (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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)Nc2ccc(Cl)cc2F)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/C40H49ClFN7O8/c1-22-8-6-9-25(16-22)18-29(46-40(56)45-28-13-12-26(41)19-27(28)42)34(50)44-30-21-57-39(55)33-17-23(2)20-49(33)36(52)24(3)43-35(51)31-10-4-5-14-47(31)38(54)32-11-7-15-48(32)37(30)53/h6,8-9,12-13,16,19,23-24,29-33H,4-5,7,10-11,14-15,17-18,20-21H2,1-3H3,(H,43,51)(H,44,50)(H2,45,46,56)/t23-,24-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: KJKWQVTUCQBNOS-PKIBPUDISA-N
• XLogP: 2.68
• TPSA: 186.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.32
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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 134321863) is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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)Nc2ccc(Cl)cc2F)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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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 KJKWQVTUCQBNOS-PKIBPUDISA-N. The full InChI is InChI=1S/C40H49ClFN7O8/c1-22-8-6-9-25(16-22)18-29(46-40(56)45-28-13-12-26(41)19-27(28)42)34(50)44-30-21-57-39(55)33-17-23(2)20-49(33)36(52)24(3)43-35(51)31-10-4-5-14-47(31)38(54)32-11-7-15-48(32)37(30)53/h6,8-9,12-13,16,19,23-24,29-33H,4-5,7,10-11,14-15,17-18,20-21H2,1-3H3,(H,43,51)(H,44,50)(H2,45,46,56)/t23-,24-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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 810.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,9S,13S,15S,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 134321863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).