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

C35H45N7O4 — CID 153306714

About (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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 153306714) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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: 153306714
• Molecular Formula: C35H45N7O4
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.35
• IUPAC Name: (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
• SMILES: CCCCCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3
• InChI: InChI=1S/C35H45N7O4/c1-4-5-10-13-36-34(46)28-16-35-17-29(35)42(28)31(45)20-41-33-24(11-8-6-7-9-12-30(44)39-21-35)14-25(26-18-37-23(3)38-19-26)15-27(33)32(40-41)22(2)43/h14-15,18-19,28-29H,4-13,16-17,20-21H2,1-3H3,(H,36,46)(H,39,44)/t28-,29+,35-/m0/s1
• InChIKey: XHAUBKBHWOLYIN-AXJWHKOCSA-N
• XLogP: 4.29
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide (CID 153306714) is (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide is CCCCCNC(=O)[C@@H]1C[C@]23CNC(=O)CCCCCCc4cc(-c5cnc(C)nc5)cc5c(C(C)=O)nn(c45)CC(=O)N1[C@@H]2C3.

What is the InChIKey of (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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 XHAUBKBHWOLYIN-AXJWHKOCSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-4-5-10-13-36-34(46)28-16-35-17-29(35)42(28)31(45)20-41-33-24(11-8-6-7-9-12-30(44)39-21-35)14-25(26-18-37-23(3)38-19-26)15-27(33)32(40-41)22(2)43/h14-15,18-19,28-29H,4-13,16-17,20-21H2,1-3H3,(H,36,46)(H,39,44)/t28-,29+,35-/m0/s1.

What are the key properties of (1R,22R,25S)-16-acetyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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 627.79 g/mol, XLogP of 4.29, 7 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-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-N-pentyl-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 153306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).