(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide

C38H56BN3O4 — CID 162445594

IUPAC(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C[C@H]2CC(N(Cc3ccccc3)Cc3ccccc3)C[C@H]2C1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C38H56BN3O4/c1-27(43)40-38(34(44)41-35(2,3)4)24-30-22-31(42(25-28-16-11-9-12-17-28)26-29-18-13-10-14-19-29)23-32(30)33(38)20-15-21-39-45-36(5,6)37(7,8)46-39/h9-14,16-19,30-33H,15,20-26H2,1-8H3,(H,40,43)(H,41,44)/t30-,31?,32-,33?,38?/m1/s1
InChIKeySVFKZXOCPZNUMY-MPRYGIEUSA-N
MW629.70 g/mol
LogP6.77
Rot. Bonds11

About (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide

(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide (PubChem CID 162445594) has the molecular formula C38H56BN3O4 and a molecular weight of 629.70 g/mol. Its IUPAC name is (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
PubChem CID162445594
Molecular FormulaC38H56BN3O4
Molecular Weight629.70 g/mol
Exact Mass629.44
IUPAC Name(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide
SMILESCC(=O)NC1(C(=O)NC(C)(C)C)C[C@H]2CC(N(Cc3ccccc3)Cc3ccccc3)C[C@H]2C1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C38H56BN3O4/c1-27(43)40-38(34(44)41-35(2,3)4)24-30-22-31(42(25-28-16-11-9-12-17-28)26-29-18-13-10-14-19-29)23-32(30)33(38)20-15-21-39-45-36(5,6)37(7,8)46-39/h9-14,16-19,30-33H,15,20-26H2,1-8H3,(H,40,43)(H,41,44)/t30-,31?,32-,33?,38?/m1/s1
InChIKeySVFKZXOCPZNUMY-MPRYGIEUSA-N
XLogP6.77
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.70
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide with MolForge

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Related Compounds

benzyl 8-acetamido-8-(tert-butylcarbamoyl)-7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-1-azaspiro[4.4]nonane-1-carboxylate
CID 158269209
(1R,2S,4S)-4-amino-N-tert-butyl-1-methyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
CID 67678247
benzyl (3aR,4S,5S,6aR)-5-azido-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 155761163
4-(dibenzylamino)-1-methylcyclohexane-1-carboxylic acid
CID 171314831
(1S,2S,3aS,6aR)-2-acetamido-N-tert-butyl-5-oxo-1-prop-2-enyl-1,3,3a,4,6,6a-hexahydropentalene-2-carboxamide
CID 155933220
trans-(2S,3R)-N-tert-butyl-1,2-dimethyl-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclopentane-1-carboxamide
CID 160730923
N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine
CID 138984460
ethyl (2R)-2-[2-[benzyl(ethyl)amino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexanoate
CID 123274116
benzyl 3-amino-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-3-carboxylate
CID 175045706
(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
CID 152966120
1-[3-(dibenzylamino)-1-methylcyclopentyl]propan-1-one
CID 174737781
1-O-benzyl 2-O-methyl (2R,3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793078

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The IUPAC name of (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide (CID 162445594) is (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide.
What is the SMILES notation for (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The canonical SMILES for (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide is CC(=O)NC1(C(=O)NC(C)(C)C)C[C@H]2CC(N(Cc3ccccc3)Cc3ccccc3)C[C@H]2C1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
The InChIKey is SVFKZXOCPZNUMY-MPRYGIEUSA-N. The full InChI is InChI=1S/C38H56BN3O4/c1-27(43)40-38(34(44)41-35(2,3)4)24-30-22-31(42(25-28-16-11-9-12-17-28)26-29-18-13-10-14-19-29)23-32(30)33(38)20-15-21-39-45-36(5,6)37(7,8)46-39/h9-14,16-19,30-33H,15,20-26H2,1-8H3,(H,40,43)(H,41,44)/t30-,31?,32-,33?,38?/m1/s1.
What are the key properties of (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide?
(3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide has a molecular weight of 629.70 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-acetamido-N-tert-butyl-5-(dibenzylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxamide is sourced from PubChem (CID 162445594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).