(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C19H25BrN4O2S — CID 87422013

IUPAC(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H25BrN4O2S/c1-18(2,8-21)9-23-15(25)13-10-3-4-11(19(10)5-6-19)14(13)16(26)24-17-22-7-12(20)27-17/h3-4,7,10-11,13-14H,5-6,8-9,21H2,1-2H3,(H,23,25)(H,22,24,26)/t10-,11+,13-,14-/m1/s1
InChIKeyNVHUBNIPRZMOGU-ZMJPVWNMSA-N
MW453.41 g/mol
LogP2.77
Rot. Bonds6

About (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422013) has the molecular formula C19H25BrN4O2S and a molecular weight of 453.41 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422013
Molecular FormulaC19H25BrN4O2S
Molecular Weight453.41 g/mol
Exact Mass452.09
IUPAC Name(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C19H25BrN4O2S/c1-18(2,8-21)9-23-15(25)13-10-3-4-11(19(10)5-6-19)14(13)16(26)24-17-22-7-12(20)27-17/h3-4,7,10-11,13-14H,5-6,8-9,21H2,1-2H3,(H,23,25)(H,22,24,26)/t10-,11+,13-,14-/m1/s1
InChIKeyNVHUBNIPRZMOGU-ZMJPVWNMSA-N
XLogP2.77
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422013) is (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CC(C)(CN)CNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is NVHUBNIPRZMOGU-ZMJPVWNMSA-N. The full InChI is InChI=1S/C19H25BrN4O2S/c1-18(2,8-21)9-23-15(25)13-10-3-4-11(19(10)5-6-19)14(13)16(26)24-17-22-7-12(20)27-17/h3-4,7,10-11,13-14H,5-6,8-9,21H2,1-2H3,(H,23,25)(H,22,24,26)/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 453.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-N-(3-amino-2,2-dimethylpropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).