(1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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

C₃₈H₄₁ClFN₇O₄ — CID 156566821

About (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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

(1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 156566821) has the molecular formula C₃₈H₄₁ClFN₇O₄ and a molecular weight of 714.24 g/mol. Its IUPAC name is (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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: (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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: 156566821
• Molecular Formula: C₃₈H₄₁ClFN₇O₄
• Molecular Weight: 714.24 g/mol
• Exact Mass: 713.29
• IUPAC Name: (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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)NCc4cccc(Cl)c4F)N(C(=O)C2)[C@@H]1[C@@H]3C
• InChI: InChI=1S/C38H41ClFN7O4/c1-21-36-38(21)15-30(37(51)43-16-25-10-8-11-29(39)33(25)40)47(36)32(50)19-46-35-24(9-6-4-5-7-12-31(49)44-20-38)13-26(27-17-41-23(3)42-18-27)14-28(35)34(45-46)22(2)48/h8,10-11,13-14,17-18,21,30,36H,4-7,9,12,15-16,19-20H2,1-3H3,(H,43,51)(H,44,49)/t21-,30-,36+,38+/m0/s1
• InChIKey: SBDPIYPJBQTGRP-LGZNZQLWSA-N
• XLogP: 5.34
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.24
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 156566821) is (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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)NCc4cccc(Cl)c4F)N(C(=O)C2)[C@@H]1[C@@H]3C.

What is the InChIKey of (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 SBDPIYPJBQTGRP-LGZNZQLWSA-N. The full InChI is InChI=1S/C38H41ClFN7O4/c1-21-36-38(21)15-30(37(51)43-16-25-10-8-11-29(39)33(25)40)47(36)32(50)19-46-35-24(9-6-4-5-7-12-31(49)44-20-38)13-26(27-17-41-23(3)42-18-27)14-28(35)34(45-46)22(2)48/h8,10-11,13-14,17-18,21,30,36H,4-7,9,12,15-16,19-20H2,1-3H3,(H,43,51)(H,44,49)/t21-,30-,36+,38+/m0/s1.

What are the key properties of (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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?

(1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 714.24 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,22R,23R,25S)-16-acetyl-N-[(3-chloro-2-fluorophenyl)methyl]-23-methyl-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 156566821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156566821 — identifiers, structure, computed properties (public domain)

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