(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide

C40H50ClFN8O8 — CID 134321850

About (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide

(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide (PubChem CID 134321850) has the molecular formula C40H50ClFN8O8 and a molecular weight of 825.34 g/mol. Its IUPAC name is (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide
• PubChem CID: 134321850
• Molecular Formula: C40H50ClFN8O8
• Molecular Weight: 825.34 g/mol
• Exact Mass: 824.34
• IUPAC Name: (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-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]3C[C@H](N)CN3C2=O)c1
• InChI: InChI=1S/C40H50ClFN8O8/c1-21-7-6-8-24(13-21)15-29(47-40(57)46-28-11-10-25(41)16-27(28)42)34(51)45-30-20-58-39(56)33-14-22(2)18-49(33)36(53)23(3)44-35(52)31-9-4-5-12-48(31)38(55)32-17-26(43)19-50(32)37(30)54/h6-8,10-11,13,16,22-23,26,29-33H,4-5,9,12,14-15,17-20,43H2,1-3H3,(H,44,52)(H,45,51)(H2,46,47,57)/t22-,23+,26+,29+,30+,31+,32+,33+/m1/s1
• InChIKey: XVYNIZNQCPFQTD-KDOSKIJOSA-N
• XLogP: 1.61
• TPSA: 212.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	825.34
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide?

The IUPAC name of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide (CID 134321850) is (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide.

What is the SMILES notation for (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide?

The canonical SMILES for (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-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]3C[C@H](N)CN3C2=O)c1.

What is the InChIKey of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide?

The InChIKey is XVYNIZNQCPFQTD-KDOSKIJOSA-N. The full InChI is InChI=1S/C40H50ClFN8O8/c1-21-7-6-8-24(13-21)15-29(47-40(57)46-28-11-10-25(41)16-27(28)42)34(51)45-30-20-58-39(56)33-14-22(2)18-49(33)36(53)23(3)44-35(52)31-9-4-5-12-48(31)38(55)32-17-26(43)19-50(32)37(30)54/h6-8,10-11,13,16,22-23,26,29-33H,4-5,9,12,14-15,17-20,43H2,1-3H3,(H,44,52)(H,45,51)(H2,46,47,57)/t22-,23+,26+,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide?

(2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide has a molecular weight of 825.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S,5S,9S,13S,15R,19S,22S)-5-amino-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]-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 134321850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).