(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide

C40H49ClFN7O9 — CID 134321657

About (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide (PubChem CID 134321657) has the molecular formula C40H49ClFN7O9 and a molecular weight of 826.32 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide
• PubChem CID: 134321657
• Molecular Formula: C40H49ClFN7O9
• Molecular Weight: 826.32 g/mol
• Exact Mass: 825.33
• IUPAC Name: (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide
• SMILES: C/C(O)=C1\C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)Nc2ccc(Cl)cc2F)C(=O)N2CCC[C@H]2C(=O)N1C
• InChI: InChI=1S/C40H49ClFN7O9/c1-20-9-7-10-25(15-20)17-29(45-40(57)44-28-13-12-26(41)18-27(28)42)34(51)46-32-24(5)58-39(56)31-16-21(2)19-49(31)36(53)22(3)43-35(52)33(23(4)50)47(6)37(54)30-11-8-14-48(30)38(32)55/h7,9-10,12-13,15,18,21-22,24,29-32,50H,8,11,14,16-17,19H2,1-6H3,(H,43,52)(H,46,51)(H2,44,45,57)/b33-23-/t21-,22+,24+,29+,30+,31+,32+/m1/s1
• InChIKey: USGVMKSXVYHLDE-AZANQZOQSA-N
• XLogP: 2.93
• TPSA: 206.79 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	826.32
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide?

The IUPAC name of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide (CID 134321657) is (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide?

The canonical SMILES for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide is C/C(O)=C1\C(=O)N[C@@H](C)C(=O)N2C[C@H](C)C[C@H]2C(=O)O[C@@H](C)[C@H](NC(=O)[C@H](Cc2cccc(C)c2)NC(=O)Nc2ccc(Cl)cc2F)C(=O)N2CCC[C@H]2C(=O)N1C.

What is the InChIKey of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide?

The InChIKey is USGVMKSXVYHLDE-AZANQZOQSA-N. The full InChI is InChI=1S/C40H49ClFN7O9/c1-20-9-7-10-25(15-20)17-29(45-40(57)44-28-13-12-26(41)18-27(28)42)34(51)46-32-24(5)58-39(56)31-16-21(2)19-49(31)36(53)22(3)43-35(52)33(23(4)50)47(6)37(54)30-11-8-14-48(30)38(32)55/h7,9-10,12-13,15,18,21-22,24,29-32,50H,8,11,14,16-17,19H2,1-6H3,(H,43,52)(H,46,51)(H2,44,45,57)/b33-23-/t21-,22+,24+,29+,30+,31+,32+/m1/s1.

What are the key properties of (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide?

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide has a molecular weight of 826.32 g/mol, XLogP of 2.93, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-N-[(3S,4S,7S,9R,13S,16Z,19S)-16-(1-hydroxyethylidene)-4,9,13,17-tetramethyl-2,6,12,15,18-pentaoxo-5-oxa-1,11,14,17-tetrazatricyclo[17.3.0.07,11]docosan-3-yl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 134321657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).