(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide

C40H49ClFN7O9S — CID 134321701

About (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide (PubChem CID 134321701) has the molecular formula C40H49ClFN7O9S and a molecular weight of 858.39 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide
• PubChem CID: 134321701
• Molecular Formula: C40H49ClFN7O9S
• Molecular Weight: 858.39 g/mol
• Exact Mass: 857.30
• IUPAC Name: (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCSC[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/C40H49ClFN7O9S/c1-20-6-5-7-24(12-20)14-29(45-40(57)44-28-9-8-25(41)15-27(28)42)34(51)46-33-23(4)58-39(56)31-13-21(2)17-48(31)36(53)22(3)43-35(52)32-19-59-11-10-47(32)37(54)30-16-26(50)18-49(30)38(33)55/h5-9,12,15,21-23,26,29-33,50H,10-11,13-14,16-19H2,1-4H3,(H,43,52)(H,46,51)(H2,44,45,57)/t21-,22+,23+,26-,29+,30+,31+,32+,33+/m1/s1
• InChIKey: OLXCUHGNHJMRBX-YRGXONQVSA-N
• XLogP: 1.60
• TPSA: 206.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	858.39
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide (CID 134321701) is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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]2C(=O)N3C[C@H](O)C[C@H]3C(=O)N3CCSC[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-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide?

The InChIKey is OLXCUHGNHJMRBX-YRGXONQVSA-N. The full InChI is InChI=1S/C40H49ClFN7O9S/c1-20-6-5-7-24(12-20)14-29(45-40(57)44-28-9-8-25(41)15-27(28)42)34(51)46-33-23(4)58-39(56)31-13-21(2)17-48(31)36(53)22(3)43-35(52)32-19-59-11-10-47(32)37(54)30-16-26(50)18-49(30)38(33)55/h5-9,12,15,21-23,26,29-33,50H,10-11,13-14,16-19H2,1-4H3,(H,43,52)(H,46,51)(H2,44,45,57)/t21-,22+,23+,26-,29+,30+,31+,32+,33+/m1/s1.

What are the key properties of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-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,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 858.39 g/mol, XLogP of 1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,5R,9S,10S,13S,15R,19S,22R)-5-hydroxy-10,15,19-trimethyl-2,8,12,18,21-pentaoxo-11-oxa-24-thia-1,7,17,20-tetrazatetracyclo[20.4.0.03,7.013,17]hexacosan-9-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 134321701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).