(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide

C38H40ClN7O4 — CID 156566836

IUPAC(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1[C@@H]3C
InChIInChI=1S/C38H40ClN7O4/c1-22-36-38(22)16-31(37(50)42-17-25-9-8-11-29(39)13-25)46(36)33(49)20-45-35-26(10-6-4-5-7-12-32(48)43-21-38)14-27(28-18-40-24(3)41-19-28)15-30(35)34(44-45)23(2)47/h4,6,8-9,11,13-15,18-19,22,31,36H,5,7,10,12,16-17,20-21H2,1-3H3,(H,42,50)(H,43,48)/b6-4+/t22-,31-,36+,38+/m0/s1
InChIKeyQOIOJDVCZRFORJ-IGGBMEPWSA-N
MW694.24 g/mol
LogP4.98
Rot. Bonds5

About (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide

(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide (PubChem CID 156566836) has the molecular formula C38H40ClN7O4 and a molecular weight of 694.24 g/mol. Its IUPAC name is (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide.

Molecular Properties

Compound Name(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide
PubChem CID156566836
Molecular FormulaC38H40ClN7O4
Molecular Weight694.24 g/mol
Exact Mass693.28
IUPAC Name(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1[C@@H]3C
InChIInChI=1S/C38H40ClN7O4/c1-22-36-38(22)16-31(37(50)42-17-25-9-8-11-29(39)13-25)46(36)33(49)20-45-35-26(10-6-4-5-7-12-32(48)43-21-38)14-27(28-18-40-24(3)41-19-28)15-30(35)34(44-45)23(2)47/h4,6,8-9,11,13-15,18-19,22,31,36H,5,7,10,12,16-17,20-21H2,1-3H3,(H,42,50)(H,43,48)/b6-4+/t22-,31-,36+,38+/m0/s1
InChIKeyQOIOJDVCZRFORJ-IGGBMEPWSA-N
XLogP4.98
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.24
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide?
The IUPAC name of (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide (CID 156566836) is (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide.
What is the SMILES notation for (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide?
The canonical SMILES for (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)C/C=C/CCCC(=O)NC[C@@]13C[C@@H](C(=O)NCc4cccc(Cl)c4)N(C(=O)C2)[C@@H]1[C@@H]3C.
What is the InChIKey of (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide?
The InChIKey is QOIOJDVCZRFORJ-IGGBMEPWSA-N. The full InChI is InChI=1S/C38H40ClN7O4/c1-22-36-38(22)16-31(37(50)42-17-25-9-8-11-29(39)13-25)46(36)33(49)20-45-35-26(10-6-4-5-7-12-32(48)43-21-38)14-27(28-18-40-24(3)41-19-28)15-30(35)34(44-45)23(2)47/h4,6,8-9,11,13-15,18-19,22,31,36H,5,7,10,12,16-17,20-21H2,1-3H3,(H,42,50)(H,43,48)/b6-4+/t22-,31-,36+,38+/m0/s1.
What are the key properties of (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide?
(1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide has a molecular weight of 694.24 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8E,22R,23R,25S)-16-acetyl-N-[(3-chlorophenyl)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-8,11(26),12,14,16-pentaene-25-carboxamide is sourced from PubChem (CID 156566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).