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

C17H21BrN4O3S — CID 87422020

IUPAC(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H21BrN4O3S/c18-10-7-21-16(26-10)22-15(25)13-9-2-1-8(17(9)4-5-17)12(13)14(24)20-6-3-11(19)23/h7-9,12-13H,1-6H2,(H2,19,23)(H,20,24)(H,21,22,25)/t8-,9+,12-,13-/m1/s1
InChIKeyLKXVHJSGUDHLOH-OTMMVIPVSA-N
MW441.35 g/mol
LogP1.89
Rot. Bonds6

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

(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 87422020) has the molecular formula C17H21BrN4O3S and a molecular weight of 441.35 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID87422020
Molecular FormulaC17H21BrN4O3S
Molecular Weight441.35 g/mol
Exact Mass440.05
IUPAC Name(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1
InChIInChI=1S/C17H21BrN4O3S/c18-10-7-21-16(26-10)22-15(25)13-9-2-1-8(17(9)4-5-17)12(13)14(24)20-6-3-11(19)23/h7-9,12-13H,1-6H2,(H2,19,23)(H,20,24)(H,21,22,25)/t8-,9+,12-,13-/m1/s1
InChIKeyLKXVHJSGUDHLOH-OTMMVIPVSA-N
XLogP1.89
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-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-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide (CID 87422020) is (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is LKXVHJSGUDHLOH-OTMMVIPVSA-N. The full InChI is InChI=1S/C17H21BrN4O3S/c18-10-7-21-16(26-10)22-15(25)13-9-2-1-8(17(9)4-5-17)12(13)14(24)20-6-3-11(19)23/h7-9,12-13H,1-6H2,(H2,19,23)(H,20,24)(H,21,22,25)/t8-,9+,12-,13-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 441.35 g/mol, XLogP of 1.89, 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-3-oxopropyl)-3-N-(5-bromo-1,3-thiazol-2-yl)spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 87422020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).