(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

C22H42BN3O4 — CID 131734234

IUPAC(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H42BN3O4/c1-15(27)25-22(18(28)26-19(2,3)4)13-16(14-24)12-17(22)10-9-11-23-29-20(5,6)21(7,8)30-23/h16-17H,9-14,24H2,1-8H3,(H,25,27)(H,26,28)/t16-,17-,22-/m0/s1
InChIKeyCHURYUZBMKPQHH-HOIFWPIMSA-N
MW423.41 g/mol
LogP2.63
Rot. Bonds7

About (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide

(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (PubChem CID 131734234) has the molecular formula C22H42BN3O4 and a molecular weight of 423.41 g/mol. Its IUPAC name is (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
PubChem CID131734234
Molecular FormulaC22H42BN3O4
Molecular Weight423.41 g/mol
Exact Mass423.33
IUPAC Name(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide
SMILESCC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H42BN3O4/c1-15(27)25-22(18(28)26-19(2,3)4)13-16(14-24)12-17(22)10-9-11-23-29-20(5,6)21(7,8)30-23/h16-17H,9-14,24H2,1-8H3,(H,25,27)(H,26,28)/t16-,17-,22-/m0/s1
InChIKeyCHURYUZBMKPQHH-HOIFWPIMSA-N
XLogP2.63
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-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 (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide (CID 131734234) is (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is CC(=O)N[C@@]1(C(=O)NC(C)(C)C)C[C@@H](CN)C[C@@H]1CCCB1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
The InChIKey is CHURYUZBMKPQHH-HOIFWPIMSA-N. The full InChI is InChI=1S/C22H42BN3O4/c1-15(27)25-22(18(28)26-19(2,3)4)13-16(14-24)12-17(22)10-9-11-23-29-20(5,6)21(7,8)30-23/h16-17H,9-14,24H2,1-8H3,(H,25,27)(H,26,28)/t16-,17-,22-/m0/s1.
What are the key properties of (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide?
(1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide has a molecular weight of 423.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-1-acetamido-4-(aminomethyl)-N-tert-butyl-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 131734234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).