(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

C38H53N3O — CID 127032735

IUPAC(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H53N3O/c1-33(2)17-19-38(32(42)39-23-25-11-9-8-10-12-25)20-18-36(6)27(28(38)22-33)13-14-30-35(5)21-26-24-40-41-31(26)34(3,4)29(35)15-16-37(30,36)7/h8-13,24,28-30H,14-23H2,1-7H3,(H,39,42)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1
InChIKeyDTHSOQMYBPWORB-RXLVGJJOSA-N
MW567.86 g/mol
LogP8.54
Rot. Bonds3

About (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide

(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (PubChem CID 127032735) has the molecular formula C38H53N3O and a molecular weight of 567.86 g/mol. Its IUPAC name is (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
PubChem CID127032735
Molecular FormulaC38H53N3O
Molecular Weight567.86 g/mol
Exact Mass567.42
IUPAC Name(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
SMILESCC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C38H53N3O/c1-33(2)17-19-38(32(42)39-23-25-11-9-8-10-12-25)20-18-36(6)27(28(38)22-33)13-14-30-35(5)21-26-24-40-41-31(26)34(3,4)29(35)15-16-37(30,36)7/h8-13,24,28-30H,14-23H2,1-7H3,(H,39,42)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1
InChIKeyDTHSOQMYBPWORB-RXLVGJJOSA-N
XLogP8.54
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.86
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The IUPAC name of (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide (CID 127032735) is (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide.
What is the SMILES notation for (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The canonical SMILES for (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is CC1(C)CC[C@]2(C(=O)NCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
The InChIKey is DTHSOQMYBPWORB-RXLVGJJOSA-N. The full InChI is InChI=1S/C38H53N3O/c1-33(2)17-19-38(32(42)39-23-25-11-9-8-10-12-25)20-18-36(6)27(28(38)22-33)13-14-30-35(5)21-26-24-40-41-31(26)34(3,4)29(35)15-16-37(30,36)7/h8-13,24,28-30H,14-23H2,1-7H3,(H,39,42)(H,40,41)/t28-,29-,30+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide?
(1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide has a molecular weight of 567.86 g/mol, XLogP of 8.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,10S,14R,15R,23R)-N-benzyl-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide is sourced from PubChem (CID 127032735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).