(1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

C35H41Cl2N7O4 — CID 166041240

About (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide

(1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (PubChem CID 166041240) has the molecular formula C35H41Cl2N7O4 and a molecular weight of 694.66 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

Molecular Properties

• Compound Name: (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• PubChem CID: 166041240
• Molecular Formula: C35H41Cl2N7O4
• Molecular Weight: 694.66 g/mol
• Exact Mass: 693.26
• IUPAC Name: (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@H](C)[C@H]4CC4(Cl)Cl)N(C(=O)C2)[C@@H]1C3
• InChI: InChI=1S/C35H41Cl2N7O4/c1-19(26-12-35(26,36)37)41-33(48)27-13-34-14-28(34)44(27)30(47)17-43-32-22(8-6-4-5-7-9-29(46)40-18-34)10-23(24-15-38-21(3)39-16-24)11-25(32)31(42-43)20(2)45/h10-11,15-16,19,26-28H,4-9,12-14,17-18H2,1-3H3,(H,40,46)(H,41,48)/t19-,26-,27+,28-,34+/m1/s1
• InChIKey: QXFLZSBTCYEFAP-MMBYZUEOSA-N
• XLogP: 4.69
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.66
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The IUPAC name of (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 166041240) is (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide.

What is the SMILES notation for (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The canonical SMILES for (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCC(=O)NC[C@@]13C[C@@H](C(=O)N[C@H](C)[C@H]4CC4(Cl)Cl)N(C(=O)C2)[C@@H]1C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

The InChIKey is QXFLZSBTCYEFAP-MMBYZUEOSA-N. The full InChI is InChI=1S/C35H41Cl2N7O4/c1-19(26-12-35(26,36)37)41-33(48)27-13-34-14-28(34)44(27)30(47)17-43-32-22(8-6-4-5-7-9-29(46)40-18-34)10-23(24-15-38-21(3)39-16-24)11-25(32)31(42-43)20(2)45/h10-11,15-16,19,26-28H,4-9,12-14,17-18H2,1-3H3,(H,40,46)(H,41,48)/t19-,26-,27+,28-,34+/m1/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide?

(1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide has a molecular weight of 694.66 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,22R,25S)-16-acetyl-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is sourced from PubChem (CID 166041240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).